6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine — IUPAC name, SMILES, InChIKey & properties

Name: 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine

6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine (PubChem CID 158734376) has the molecular formula C88H90Cl2N14O3 and a molecular weight of 1462.69 g/mol. Its IUPAC name is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine.

Molecular Properties

Compound Name	6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine
PubChem CID	158734376
Molecular Formula	C88H90Cl2N14O3
Molecular Weight	1462.69 g/mol
Exact Mass	1460.67
IUPAC Name	6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine
SMILES	CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1
InChI	InChI=1S/C28H28ClN5O.C19H18N2.C19H22N2.C13H14N2.C9H8ClN3O2/c1-2-24-25(34-16-22(29)15-31-27(34)32-24)26(35)30-14-19-8-10-20(11-9-19)21-12-28(13-21)17-33(18-28)23-6-4-3-5-7-23;1-20-17-9-7-15(8-10-17)16-11-19(12-16)13-21(14-19)18-5-3-2-4-6-18;20-12-15-6-8-16(9-7-15)17-10-19(11-17)13-21(14-19)18-4-2-1-3-5-18;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6/h3-11,15-16,21H,2,12-14,17-18H2,1H3,(H,30,35);2-10,16H,11-14H2;1-9,17H,10-14,20H2;2-5,11,15H,6-9H2;3-4H,2H2,1H3,(H,14,15)
InChIKey	ILMLPMVCTDCZFZ-UHFFFAOYSA-N
XLogP	17.76
TPSA	183.27 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.69
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?

The IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine (CID 158734376) is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine.

What is the SMILES notation for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?

The canonical SMILES for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine is CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1.

What is the InChIKey of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?

The InChIKey is ILMLPMVCTDCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O.C19H18N2.C19H22N2.C13H14N2.C9H8ClN3O2/c1-2-24-25(34-16-22(29)15-31-27(34)32-24)26(35)30-14-19-8-10-20(11-9-19)21-12-28(13-21)17-33(18-28)23-6-4-3-5-7-23;1-20-17-9-7-15(8-10-17)16-11-19(12-16)13-21(14-19)18-5-3-2-4-6-18;20-12-15-6-8-16(9-7-15)17-10-19(11-17)13-21(14-19)18-4-2-1-3-5-18;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6/h3-11,15-16,21H,2,12-14,17-18H2,1H3,(H,30,35);2-10,16H,11-14H2;1-9,17H,10-14,20H2;2-5,11,15H,6-9H2;3-4H,2H2,1H3,(H,14,15).

What are the key properties of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?

Where does this data come from?

All data for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine is sourced from PubChem (CID 158734376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).