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

C18H22ClN5O2 — CID 162672089

IUPAC2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCOc1ccccc1CCC1CCc2nc(N)nc(N)c2N1C(=O)CCl
InChIInChI=1S/C18H22ClN5O2/c1-26-14-5-3-2-4-11(14)6-7-12-8-9-13-16(24(12)15(25)10-19)17(20)23-18(21)22-13/h2-5,12H,6-10H2,1H3,(H4,20,21,22,23)
InChIKeyCAWBTUCIOLOSAZ-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.17
Rot. Bonds5

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

2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162672089) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162672089
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCOc1ccccc1CCC1CCc2nc(N)nc(N)c2N1C(=O)CCl
InChIInChI=1S/C18H22ClN5O2/c1-26-14-5-3-2-4-11(14)6-7-12-8-9-13-16(24(12)15(25)10-19)17(20)23-18(21)22-13/h2-5,12H,6-10H2,1H3,(H4,20,21,22,23)
InChIKeyCAWBTUCIOLOSAZ-UHFFFAOYSA-N
XLogP2.17
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)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-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162672089) is 2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is COc1ccccc1CCC1CCc2nc(N)nc(N)c2N1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is CAWBTUCIOLOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-26-14-5-3-2-4-11(14)6-7-12-8-9-13-16(24(12)15(25)10-19)17(20)23-18(21)22-13/h2-5,12H,6-10H2,1H3,(H4,20,21,22,23).
What are the key properties of 2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 375.86 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,4-diamino-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162672089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).