3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

C33H37N5O4 — CID 164596740

IUPAC3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C33H37N5O4/c1-4-5-19-42-32-34-29-23-38(22-24-9-7-6-8-10-24)33(39)35-30(29)31(36-32)37(20-25-11-15-27(40-2)16-12-25)21-26-13-17-28(41-3)18-14-26/h6-18H,4-5,19-23H2,1-3H3,(H,35,39)
InChIKeyWSOFTZDYQCFHMG-UHFFFAOYSA-N
MW567.69 g/mol
LogP6.43
Rot. Bonds13

About 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 164596740) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID164596740
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C33H37N5O4/c1-4-5-19-42-32-34-29-23-38(22-24-9-7-6-8-10-24)33(39)35-30(29)31(36-32)37(20-25-11-15-27(40-2)16-12-25)21-26-13-17-28(41-3)18-14-26/h6-18H,4-5,19-23H2,1-3H3,(H,35,39)
InChIKeyWSOFTZDYQCFHMG-UHFFFAOYSA-N
XLogP6.43
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9NR6JP5Jpe
CID 9916871
4-[7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10278606
3-[4,8-Bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
CID 11181239
3-[2-(3-Hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
CID 11214988
2-[[2-(2-Hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
CID 11226173
2-[2-(2-Hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
CID 11284266
3-[2-(3-Hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
CID 11307721
2-[2-(2-Hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
CID 11341408
2-[[2-[Bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
CID 11399485
1-Ethyl-3-(3-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl]-phenyl)-urea
CID 11495480
2-[[2-[Bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
CID 11765014
4-(4-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129525

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 164596740) is 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is WSOFTZDYQCFHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-4-5-19-42-32-34-29-23-38(22-24-9-7-6-8-10-24)33(39)35-30(29)31(36-32)37(20-25-11-15-27(40-2)16-12-25)21-26-13-17-28(41-3)18-14-26/h6-18H,4-5,19-23H2,1-3H3,(H,35,39).
What are the key properties of 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 567.69 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 164596740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).