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

C39H48N6O4 — CID 164596643

IUPAC8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(CCc1cccc(CN3CCCC3)c1)C2
InChIInChI=1S/C39H48N6O4/c1-4-5-23-49-38-40-35-28-44(22-19-29-9-8-10-32(24-29)25-43-20-6-7-21-43)39(46)41-36(35)37(42-38)45(26-30-11-15-33(47-2)16-12-30)27-31-13-17-34(48-3)18-14-31/h8-18,24H,4-7,19-23,25-28H2,1-3H3,(H,41,46)
InChIKeyIIXGBKJNWYJDMQ-UHFFFAOYSA-N
MW664.85 g/mol
LogP7.07
Rot. Bonds16

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

8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 164596643) has the molecular formula C39H48N6O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID164596643
Molecular FormulaC39H48N6O4
Molecular Weight664.85 g/mol
Exact Mass664.37
IUPAC Name8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(CCc1cccc(CN3CCCC3)c1)C2
InChIInChI=1S/C39H48N6O4/c1-4-5-23-49-38-40-35-28-44(22-19-29-9-8-10-32(24-29)25-43-20-6-7-21-43)39(46)41-36(35)37(42-38)45(26-30-11-15-33(47-2)16-12-30)27-31-13-17-34(48-3)18-14-31/h8-18,24H,4-7,19-23,25-28H2,1-3H3,(H,41,46)
InChIKeyIIXGBKJNWYJDMQ-UHFFFAOYSA-N
XLogP7.07
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 57.07
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-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 164596643) is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(CCc1cccc(CN3CCCC3)c1)C2.
What is the InChIKey of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is IIXGBKJNWYJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O4/c1-4-5-23-49-38-40-35-28-44(22-19-29-9-8-10-32(24-29)25-43-20-6-7-21-43)39(46)41-36(35)37(42-38)45(26-30-11-15-33(47-2)16-12-30)27-31-13-17-34(48-3)18-14-31/h8-18,24H,4-7,19-23,25-28H2,1-3H3,(H,41,46).
What are the key properties of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 664.85 g/mol, XLogP of 7.07, 16 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-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 164596643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).