1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one

C27H27N3O4 — CID 139505469

IUPAC1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn(C)c(=O)n2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-30-18-17-25(28-26(30)31)29-27(19-5-11-22(32-2)12-6-19,20-7-13-23(33-3)14-8-20)21-9-15-24(34-4)16-10-21/h5-18H,1-4H3,(H,28,29,31)
InChIKeyQWGJRWRXEXVAQR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.21
Rot. Bonds8

About 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one

1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one (PubChem CID 139505469) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one.

Molecular Properties

Compound Name1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
PubChem CID139505469
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn(C)c(=O)n2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-30-18-17-25(28-26(30)31)29-27(19-5-11-22(32-2)12-6-19,20-7-13-23(33-3)14-8-20)21-9-15-24(34-4)16-10-21/h5-18H,1-4H3,(H,28,29,31)
InChIKeyQWGJRWRXEXVAQR-UHFFFAOYSA-N
XLogP4.21
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?
The IUPAC name of 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one (CID 139505469) is 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one.
What is the SMILES notation for 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?
The canonical SMILES for 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one is COc1ccc(C(Nc2ccn(C)c(=O)n2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?
The InChIKey is QWGJRWRXEXVAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-30-18-17-25(28-26(30)31)29-27(19-5-11-22(32-2)12-6-19,20-7-13-23(33-3)14-8-20)21-9-15-24(34-4)16-10-21/h5-18H,1-4H3,(H,28,29,31).
What are the key properties of 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one?
1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one has a molecular weight of 457.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one is sourced from PubChem (CID 139505469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).