ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C24H24N4O4 — CID 155590454

IUPACethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(c2ccccc2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C24H24N4O4/c1-5-32-23(30)19-21(31-4)22(29)28(3)24(26-19)27(2)20(16-11-7-6-8-12-16)18-14-10-9-13-17(18)15-25/h6-14,20H,5H2,1-4H3
InChIKeyFKHAUMSEYWUQJI-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.06
Rot. Bonds7

About ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 155590454) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID155590454
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Nameethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(c2ccccc2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C24H24N4O4/c1-5-32-23(30)19-21(31-4)22(29)28(3)24(26-19)27(2)20(16-11-7-6-8-12-16)18-14-10-9-13-17(18)15-25/h6-14,20H,5H2,1-4H3
InChIKeyFKHAUMSEYWUQJI-UHFFFAOYSA-N
XLogP3.06
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 155590454) is ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(N(C)C(c2ccccc2)c2ccccc2C#N)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is FKHAUMSEYWUQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-5-32-23(30)19-21(31-4)22(29)28(3)24(26-19)27(2)20(16-11-7-6-8-12-16)18-14-10-9-13-17(18)15-25/h6-14,20H,5H2,1-4H3.
What are the key properties of ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 155590454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).