4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one

C20H25N5O3 — CID 171084078

IUPAC4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(NCc2ccc(OC)cc2OC)nc2cc[nH]c(=O)c12
InChIInChI=1S/C20H25N5O3/c1-4-5-9-21-18-17-15(8-10-22-19(17)26)24-20(25-18)23-12-13-6-7-14(27-2)11-16(13)28-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,26)(H2,21,23,24,25)
InChIKeyRXLQOFBFKOXWGI-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.16
Rot. Bonds9

About 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one

4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 171084078) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID171084078
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(NCc2ccc(OC)cc2OC)nc2cc[nH]c(=O)c12
InChIInChI=1S/C20H25N5O3/c1-4-5-9-21-18-17-15(8-10-22-19(17)26)24-20(25-18)23-12-13-6-7-14(27-2)11-16(13)28-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,26)(H2,21,23,24,25)
InChIKeyRXLQOFBFKOXWGI-UHFFFAOYSA-N
XLogP3.16
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]-2-methylhexan-1-ol
CID 175935294
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
CID 157383740
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
CID 122585007
4-N-[(2R)-1-aminohexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598710
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyrido[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 122585039
1-butyl-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 47277958
(2R)-2-[[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-methylpyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 122585284
N-[(2,4-dimethoxyphenyl)methyl]-1H-indol-5-amine
CID 28662205
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 171084078) is 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(NCc2ccc(OC)cc2OC)nc2cc[nH]c(=O)c12.
What is the InChIKey of 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is RXLQOFBFKOXWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-4-5-9-21-18-17-15(8-10-22-19(17)26)24-20(25-18)23-12-13-6-7-14(27-2)11-16(13)28-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one?
4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 383.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171084078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).