2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one

C21H34N6O — CID 171084067

IUPAC2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(CC3CCC(CN(C)C)CC3)c(=O)c12
InChIInChI=1S/C21H34N6O/c1-4-5-11-23-19-18-17(24-21(22)25-19)10-12-27(20(18)28)14-16-8-6-15(7-9-16)13-26(2)3/h10,12,15-16H,4-9,11,13-14H2,1-3H3,(H3,22,23,24,25)
InChIKeyFWQFGJIIEMQNTA-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.95
Rot. Bonds8

About 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one

2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 171084067) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID171084067
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(CC3CCC(CN(C)C)CC3)c(=O)c12
InChIInChI=1S/C21H34N6O/c1-4-5-11-23-19-18-17(24-21(22)25-19)10-12-27(20(18)28)14-16-8-6-15(7-9-16)13-26(2)3/h10,12,15-16H,4-9,11,13-14H2,1-3H3,(H3,22,23,24,25)
InChIKeyFWQFGJIIEMQNTA-UHFFFAOYSA-N
XLogP2.95
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one with MolForge

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Launch Full Analysis

Related Compounds

[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
CID 174109488
2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186115
2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916871
2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186565
2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916881
2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916856
2-amino-4-(butylamino)-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
2-amino-6-chloro-4-[[(2R)-pentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 170186588
2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
2-amino-4-(butylamino)-8-chloro-6-[[4-(hydroxymethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 176639630
2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916829
2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192938

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 171084067) is 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2ccn(CC3CCC(CN(C)C)CC3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is FWQFGJIIEMQNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-4-5-11-23-19-18-17(24-21(22)25-19)10-12-27(20(18)28)14-16-8-6-15(7-9-16)13-26(2)3/h10,12,15-16H,4-9,11,13-14H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 386.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171084067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).