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

C20H26ClN5O — CID 162643972

IUPAC2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C20H26ClN5O/c1-12(2)14-6-3-13(4-7-14)5-8-15-9-10-16-18(26(15)17(27)11-21)19(22)25-20(23)24-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H4,22,23,24,25)
InChIKeyZUOKXYSJDNWQAB-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.28
Rot. Bonds5

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

2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162643972) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162643972
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C20H26ClN5O/c1-12(2)14-6-3-13(4-7-14)5-8-15-9-10-16-18(26(15)17(27)11-21)19(22)25-20(23)24-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H4,22,23,24,25)
InChIKeyZUOKXYSJDNWQAB-UHFFFAOYSA-N
XLogP3.28
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.28
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-propan-2-ylphenyl)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-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162643972) is 2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is CC(C)c1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is ZUOKXYSJDNWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-12(2)14-6-3-13(4-7-14)5-8-15-9-10-16-18(26(15)17(27)11-21)19(22)25-20(23)24-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 387.92 g/mol, XLogP of 3.28, 5 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-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162643972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).