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

C36H48N6O4 — CID 167226370

IUPAC8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCC/C=C\CC(N1CCCC1)N1Cc2nc(OCCCC)nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2NC1=O
InChIInChI=1S/C36H48N6O4/c1-5-7-9-12-32(40-21-10-11-22-40)42-26-31-33(38-36(42)43)34(39-35(37-31)46-23-8-6-2)41(24-27-13-17-29(44-3)18-14-27)25-28-15-19-30(45-4)20-16-28/h7,9,13-20,32H,5-6,8,10-12,21-26H2,1-4H3,(H,38,43)/b9-7-
InChIKeyILSHUPGMAJMUTA-CLFYSBASSA-N
MW628.82 g/mol
LogP7.01
Rot. Bonds16

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

8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 167226370) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID167226370
Molecular FormulaC36H48N6O4
Molecular Weight628.82 g/mol
Exact Mass628.37
IUPAC Name8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCC/C=C\CC(N1CCCC1)N1Cc2nc(OCCCC)nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2NC1=O
InChIInChI=1S/C36H48N6O4/c1-5-7-9-12-32(40-21-10-11-22-40)42-26-31-33(38-36(42)43)34(39-35(37-31)46-23-8-6-2)41(24-27-13-17-29(44-3)18-14-27)25-28-15-19-30(45-4)20-16-28/h7,9,13-20,32H,5-6,8,10-12,21-26H2,1-4H3,(H,38,43)/b9-7-
InChIKeyILSHUPGMAJMUTA-CLFYSBASSA-N
XLogP7.01
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 167226370) is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CC/C=C\CC(N1CCCC1)N1Cc2nc(OCCCC)nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2NC1=O.
What is the InChIKey of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is ILSHUPGMAJMUTA-CLFYSBASSA-N. The full InChI is InChI=1S/C36H48N6O4/c1-5-7-9-12-32(40-21-10-11-22-40)42-26-31-33(38-36(42)43)34(39-35(37-31)46-23-8-6-2)41(24-27-13-17-29(44-3)18-14-27)25-28-15-19-30(45-4)20-16-28/h7,9,13-20,32H,5-6,8,10-12,21-26H2,1-4H3,(H,38,43)/b9-7-.
What are the key properties of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 628.82 g/mol, XLogP of 7.01, 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-[(Z)-1-pyrrolidin-1-ylhex-3-enyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 167226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).