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

C35H48N6O4 — CID 164596741

IUPAC8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(CCCCCN1CCCC1)C2
InChIInChI=1S/C35H48N6O4/c1-4-5-23-45-34-36-31-26-40(22-8-6-7-19-39-20-9-10-21-39)35(42)37-32(31)33(38-34)41(24-27-11-15-29(43-2)16-12-27)25-28-13-17-30(44-3)18-14-28/h11-18H,4-10,19-26H2,1-3H3,(H,37,42)
InChIKeyDDJBHXPCJSCCHN-UHFFFAOYSA-N
MW616.81 g/mol
LogP6.49
Rot. Bonds17

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

8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 164596741) has the molecular formula C35H48N6O4 and a molecular weight of 616.81 g/mol. Its IUPAC name is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID164596741
Molecular FormulaC35H48N6O4
Molecular Weight616.81 g/mol
Exact Mass616.37
IUPAC Name8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(CCCCCN1CCCC1)C2
InChIInChI=1S/C35H48N6O4/c1-4-5-23-45-34-36-31-26-40(22-8-6-7-19-39-20-9-10-21-39)35(42)37-32(31)33(38-34)41(24-27-11-15-29(43-2)16-12-27)25-28-13-17-30(44-3)18-14-28/h11-18H,4-10,19-26H2,1-3H3,(H,37,42)
InChIKeyDDJBHXPCJSCCHN-UHFFFAOYSA-N
XLogP6.49
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 164596741) is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(CCCCCN1CCCC1)C2.
What is the InChIKey of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is DDJBHXPCJSCCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O4/c1-4-5-23-45-34-36-31-26-40(22-8-6-7-19-39-20-9-10-21-39)35(42)37-32(31)33(38-34)41(24-27-11-15-29(43-2)16-12-27)25-28-13-17-30(44-3)18-14-28/h11-18H,4-10,19-26H2,1-3H3,(H,37,42).
What are the key properties of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 616.81 g/mol, XLogP of 6.49, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-(5-pyrrolidin-1-ylpentyl)-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 164596741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).