methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate

C20H20ClN3O2 — CID 58220652

IUPACmethyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCCC2=CCc3ccccc32)c1Cl
InChIInChI=1S/C20H20ClN3O2/c1-26-20(25)17-16(21)19(24-18(23-17)14-8-9-14)22-11-10-13-7-6-12-4-2-3-5-15(12)13/h2-5,7,14H,6,8-11H2,1H3,(H,22,23,24)
InChIKeyUNJOWVHSNOCMBL-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.24
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate (PubChem CID 58220652) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate
PubChem CID58220652
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCCC2=CCc3ccccc32)c1Cl
InChIInChI=1S/C20H20ClN3O2/c1-26-20(25)17-16(21)19(24-18(23-17)14-8-9-14)22-11-10-13-7-6-12-4-2-3-5-15(12)13/h2-5,7,14H,6,8-11H2,1H3,(H,22,23,24)
InChIKeyUNJOWVHSNOCMBL-UHFFFAOYSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate (CID 58220652) is methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCCC2=CCc3ccccc32)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate?
The InChIKey is UNJOWVHSNOCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-26-20(25)17-16(21)19(24-18(23-17)14-8-9-14)22-11-10-13-7-6-12-4-2-3-5-15(12)13/h2-5,7,14H,6,8-11H2,1H3,(H,22,23,24).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).