5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde

C29H38ClN11O2 — CID 170715301

IUPAC5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde
SMILESCN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC)cccc23)n1.Nc1cnc(Cl)[nH]c1=O.O=CCN1CCCC1
InChIInChI=1S/C19H23N7.C6H11NO.C4H4ClN3O/c1-11-9-24-19(25-16(20)8-12(2)21-3)26-17(11)14-10-23-18-13(14)6-5-7-15(18)22-4;8-6-5-7-3-1-2-4-7;5-4-7-1-2(6)3(9)8-4/h5-10,21-23H,1-4H3,(H2,20,24,25,26);6H,1-5H2;1H,6H2,(H,7,8,9)/b12-8-;;
InChIKeyGIMHLJFRMCRUTR-ARWCDVPCSA-N
MW608.15 g/mol
LogP3.37
Rot. Bonds7

About 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde

5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde (PubChem CID 170715301) has the molecular formula C29H38ClN11O2 and a molecular weight of 608.15 g/mol. Its IUPAC name is 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde.

Molecular Properties

Compound Name5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde
PubChem CID170715301
Molecular FormulaC29H38ClN11O2
Molecular Weight608.15 g/mol
Exact Mass607.29
IUPAC Name5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde
SMILESCN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC)cccc23)n1.Nc1cnc(Cl)[nH]c1=O.O=CCN1CCCC1
InChIInChI=1S/C19H23N7.C6H11NO.C4H4ClN3O/c1-11-9-24-19(25-16(20)8-12(2)21-3)26-17(11)14-10-23-18-13(14)6-5-7-15(18)22-4;8-6-5-7-3-1-2-4-7;5-4-7-1-2(6)3(9)8-4/h5-10,21-23H,1-4H3,(H2,20,24,25,26);6H,1-5H2;1H,6H2,(H,7,8,9)/b12-8-;;
InChIKeyGIMHLJFRMCRUTR-ARWCDVPCSA-N
XLogP3.37
TPSA196.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde?
The IUPAC name of 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde (CID 170715301) is 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde.
What is the SMILES notation for 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde?
The canonical SMILES for 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC)cccc23)n1.Nc1cnc(Cl)[nH]c1=O.O=CCN1CCCC1.
What is the InChIKey of 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde?
The InChIKey is GIMHLJFRMCRUTR-ARWCDVPCSA-N. The full InChI is InChI=1S/C19H23N7.C6H11NO.C4H4ClN3O/c1-11-9-24-19(25-16(20)8-12(2)21-3)26-17(11)14-10-23-18-13(14)6-5-7-15(18)22-4;8-6-5-7-3-1-2-4-7;5-4-7-1-2(6)3(9)8-4/h5-10,21-23H,1-4H3,(H2,20,24,25,26);6H,1-5H2;1H,6H2,(H,7,8,9)/b12-8-;;.
What are the key properties of 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde?
5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde has a molecular weight of 608.15 g/mol, XLogP of 3.37, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde is sourced from PubChem (CID 170715301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).