2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone

C18H22ClN5O — CID 162666808

IUPAC2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C18H22ClN5O/c1-11-2-4-12(5-3-11)6-7-13-8-9-14-16(24(13)15(25)10-19)17(20)23-18(21)22-14/h2-5,13H,6-10H2,1H3,(H4,20,21,22,23)
InChIKeyQQLLOIPCEQJYJX-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.47
Rot. Bonds4

About 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone

2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162666808) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162666808
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C18H22ClN5O/c1-11-2-4-12(5-3-11)6-7-13-8-9-14-16(24(13)15(25)10-19)17(20)23-18(21)22-14/h2-5,13H,6-10H2,1H3,(H4,20,21,22,23)
InChIKeyQQLLOIPCEQJYJX-UHFFFAOYSA-N
XLogP2.47
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162666808) is 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is Cc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is QQLLOIPCEQJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-11-2-4-12(5-3-11)6-7-13-8-9-14-16(24(13)15(25)10-19)17(20)23-18(21)22-14/h2-5,13H,6-10H2,1H3,(H4,20,21,22,23).
What are the key properties of 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162666808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).