2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane

C19H17ClIN7 — CID 157400197

IUPAC2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane
SMILESCI.Clc1ccccc1-c1nc(Nc2n[nH]c(C3CC3)n2)c2ccncc2n1
InChIInChI=1S/C18H14ClN7.CH3I/c19-13-4-2-1-3-11(13)16-21-14-9-20-8-7-12(14)17(22-16)24-18-23-15(25-26-18)10-5-6-10;1-2/h1-4,7-10H,5-6H2,(H2,21,22,23,24,25,26);1H3
InChIKeyBNBHEMQHYMGYCR-UHFFFAOYSA-N
MW505.75 g/mol
LogP5.14
Rot. Bonds4

About 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane

2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane (PubChem CID 157400197) has the molecular formula C19H17ClIN7 and a molecular weight of 505.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane
PubChem CID157400197
Molecular FormulaC19H17ClIN7
Molecular Weight505.75 g/mol
Exact Mass505.03
IUPAC Name2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane
SMILESCI.Clc1ccccc1-c1nc(Nc2n[nH]c(C3CC3)n2)c2ccncc2n1
InChIInChI=1S/C18H14ClN7.CH3I/c19-13-4-2-1-3-11(13)16-21-14-9-20-8-7-12(14)17(22-16)24-18-23-15(25-26-18)10-5-6-10;1-2/h1-4,7-10H,5-6H2,(H2,21,22,23,24,25,26);1H3
InChIKeyBNBHEMQHYMGYCR-UHFFFAOYSA-N
XLogP5.14
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane?
The IUPAC name of 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane (CID 157400197) is 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane?
The canonical SMILES for 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane is CI.Clc1ccccc1-c1nc(Nc2n[nH]c(C3CC3)n2)c2ccncc2n1.
What is the InChIKey of 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane?
The InChIKey is BNBHEMQHYMGYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7.CH3I/c19-13-4-2-1-3-11(13)16-21-14-9-20-8-7-12(14)17(22-16)24-18-23-15(25-26-18)10-5-6-10;1-2/h1-4,7-10H,5-6H2,(H2,21,22,23,24,25,26);1H3.
What are the key properties of 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane?
2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane has a molecular weight of 505.75 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)pyrido[3,4-d]pyrimidin-4-amine;iodomethane is sourced from PubChem (CID 157400197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).