1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide

C24H25ClN4O3 — CID 134290205

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NC2CCOCC2)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN4O3/c1-16-20(25)8-5-9-21(16)27-24-28-23(31)19(22(30)26-18-10-12-32-13-11-18)15-29(24)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyMKAZKIYEHRYVJX-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.91
Rot. Bonds6

About 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide

1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 134290205) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID134290205
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NC2CCOCC2)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN4O3/c1-16-20(25)8-5-9-21(16)27-24-28-23(31)19(22(30)26-18-10-12-32-13-11-18)15-29(24)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyMKAZKIYEHRYVJX-UHFFFAOYSA-N
XLogP3.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 134290323
1-Benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290143
1-Benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one
CID 134290149
methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate
CID 134290152
5-Amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2-hydroxyethyl)pyrimidin-4-one
CID 134290200
1-benzyl-2-(3-chloro-2-methylanilino)-N-ethyl-4-oxopyrimidine-5-carboxamide
CID 134290203
1-benzyl-2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)-4-oxopyrimidine-5-carboxamide
CID 134290208
Ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate
CID 134290251
1-Benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one
CID 134290261
1-Benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
CID 134290271
2-(3-Chloro-2-methylanilino)-1-(2-phenylethyl)pyrimidin-4-one
CID 134290296

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (CID 134290205) is 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is Cc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NC2CCOCC2)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is MKAZKIYEHRYVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16-20(25)8-5-9-21(16)27-24-28-23(31)19(22(30)26-18-10-12-32-13-11-18)15-29(24)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 134290205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).