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

C17H19ClFN5O — CID 162668911

IUPAC2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccc(F)cc1)N2C(=O)CCl
InChIInChI=1S/C17H19ClFN5O/c18-9-14(25)24-12(6-3-10-1-4-11(19)5-2-10)7-8-13-15(24)16(20)23-17(21)22-13/h1-2,4-5,12H,3,6-9H2,(H4,20,21,22,23)
InChIKeyANJMDWWQXHBWCG-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.30
Rot. Bonds4

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

2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162668911) has the molecular formula C17H19ClFN5O and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)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-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162668911
Molecular FormulaC17H19ClFN5O
Molecular Weight363.82 g/mol
Exact Mass363.13
IUPAC Name2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccc(F)cc1)N2C(=O)CCl
InChIInChI=1S/C17H19ClFN5O/c18-9-14(25)24-12(6-3-10-1-4-11(19)5-2-10)7-8-13-15(24)16(20)23-17(21)22-13/h1-2,4-5,12H,3,6-9H2,(H4,20,21,22,23)
InChIKeyANJMDWWQXHBWCG-UHFFFAOYSA-N
XLogP2.30
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.30
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-fluorophenyl)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-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162668911) is 2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is Nc1nc(N)c2c(n1)CCC(CCc1ccc(F)cc1)N2C(=O)CCl.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is ANJMDWWQXHBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O/c18-9-14(25)24-12(6-3-10-1-4-11(19)5-2-10)7-8-13-15(24)16(20)23-17(21)22-13/h1-2,4-5,12H,3,6-9H2,(H4,20,21,22,23).
What are the key properties of 2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 363.82 g/mol, XLogP of 2.30, 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-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162668911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).