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

C17H20ClN5O — CID 162674647

IUPAC2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccccc1)N2C(=O)CCl
InChIInChI=1S/C17H20ClN5O/c18-10-14(24)23-12(7-6-11-4-2-1-3-5-11)8-9-13-15(23)16(19)22-17(20)21-13/h1-5,12H,6-10H2,(H4,19,20,21,22)
InChIKeyWYBGQPJOXCYVDV-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.16
Rot. Bonds4

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

2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162674647) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162674647
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccccc1)N2C(=O)CCl
InChIInChI=1S/C17H20ClN5O/c18-10-14(24)23-12(7-6-11-4-2-1-3-5-11)8-9-13-15(23)16(19)22-17(20)21-13/h1-5,12H,6-10H2,(H4,19,20,21,22)
InChIKeyWYBGQPJOXCYVDV-UHFFFAOYSA-N
XLogP2.16
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.16
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-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162674647) is 2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-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-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is Nc1nc(N)c2c(n1)CCC(CCc1ccccc1)N2C(=O)CCl.
What is the InChIKey of 2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is WYBGQPJOXCYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-10-14(24)23-12(7-6-11-4-2-1-3-5-11)8-9-13-15(23)16(19)22-17(20)21-13/h1-5,12H,6-10H2,(H4,19,20,21,22).
What are the key properties of 2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 345.83 g/mol, XLogP of 2.16, 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-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162674647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).