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

C19H24ClN5O — CID 162661749

IUPAC2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C19H24ClN5O/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15-17(25(14)16(26)11-20)18(21)24-19(22)23-15/h3-6,14H,2,7-11H2,1H3,(H4,21,22,23,24)
InChIKeyBADSIGKKKLHTOX-UHFFFAOYSA-N
MW373.89 g/mol
LogP2.72
Rot. Bonds5

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

2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162661749) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)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-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162661749
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIInChI=1S/C19H24ClN5O/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15-17(25(14)16(26)11-20)18(21)24-19(22)23-15/h3-6,14H,2,7-11H2,1H3,(H4,21,22,23,24)
InChIKeyBADSIGKKKLHTOX-UHFFFAOYSA-N
XLogP2.72
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 52.72
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-ethylphenyl)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-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162661749) is 2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is CCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is BADSIGKKKLHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15-17(25(14)16(26)11-20)18(21)24-19(22)23-15/h3-6,14H,2,7-11H2,1H3,(H4,21,22,23,24).
What are the key properties of 2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 373.89 g/mol, XLogP of 2.72, 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-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162661749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).