1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one

C19H23N5O — CID 162663917

IUPAC1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1c2c(N)nc(N)nc2CCC1CCc1ccc(C)cc1
InChIInChI=1S/C19H23N5O/c1-3-16(25)24-14(9-8-13-6-4-12(2)5-7-13)10-11-15-17(24)18(20)23-19(21)22-15/h3-7,14H,1,8-11H2,2H3,(H4,20,21,22,23)
InChIKeyHFGZBFDLVJYSGQ-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.42
Rot. Bonds4

About 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one

1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one (PubChem CID 162663917) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one
PubChem CID162663917
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1c2c(N)nc(N)nc2CCC1CCc1ccc(C)cc1
InChIInChI=1S/C19H23N5O/c1-3-16(25)24-14(9-8-13-6-4-12(2)5-7-13)10-11-15-17(24)18(20)23-19(21)22-15/h3-7,14H,1,8-11H2,2H3,(H4,20,21,22,23)
InChIKeyHFGZBFDLVJYSGQ-UHFFFAOYSA-N
XLogP2.42
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one (CID 162663917) is 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one is C=CC(=O)N1c2c(N)nc(N)nc2CCC1CCc1ccc(C)cc1.
What is the InChIKey of 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one?
The InChIKey is HFGZBFDLVJYSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-16(25)24-14(9-8-13-6-4-12(2)5-7-13)10-11-15-17(24)18(20)23-19(21)22-15/h3-7,14H,1,8-11H2,2H3,(H4,20,21,22,23).
What are the key properties of 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one?
1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one has a molecular weight of 337.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 162663917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).