2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

C29H35N5O4 — CID 168916884

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCCC(CCO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2cc[nH]c(=O)c12
InChIInChI=1S/C29H35N5O4/c1-4-5-22(15-17-35)31-27-26-25(14-16-30-28(26)36)32-29(33-27)34(18-20-6-10-23(37-2)11-7-20)19-21-8-12-24(38-3)13-9-21/h6-14,16,22,35H,4-5,15,17-19H2,1-3H3,(H,30,36)(H,31,32,33)
InChIKeyWHSQXHUOGCYTKR-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.51
Rot. Bonds13

About 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 168916884) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID168916884
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCCC(CCO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2cc[nH]c(=O)c12
InChIInChI=1S/C29H35N5O4/c1-4-5-22(15-17-35)31-27-26-25(14-16-30-28(26)36)32-29(33-27)34(18-20-6-10-23(37-2)11-7-20)19-21-8-12-24(38-3)13-9-21/h6-14,16,22,35H,4-5,15,17-19H2,1-3H3,(H,30,36)(H,31,32,33)
InChIKeyWHSQXHUOGCYTKR-UHFFFAOYSA-N
XLogP4.51
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one
CID 176639682
2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one
CID 170186548
2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 176639628
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
CID 176639653
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
CID 176639641
2-amino-4-[[(3R)-hexan-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 170186453
2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 176639633
4-N-heptan-4-yl-2-N,2-N-bis[(4-methoxyphenyl)methyl]pyridine-2,4-diamine
CID 175904266
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3-methoxy-1H-pyridin-4-one
CID 123748391
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449
2-[(4-methoxyphenyl)methyl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 154637502
4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 171084078

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 168916884) is 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is CCCC(CCO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2cc[nH]c(=O)c12.
What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is WHSQXHUOGCYTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-4-5-22(15-17-35)31-27-26-25(14-16-30-28(26)36)32-29(33-27)34(18-20-6-10-23(37-2)11-7-20)19-21-8-12-24(38-3)13-9-21/h6-14,16,22,35H,4-5,15,17-19H2,1-3H3,(H,30,36)(H,31,32,33).
What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 517.63 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 168916884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).