N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide

C21H22N4O3 — CID 72840386

IUPACN-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCc1ccc(C)c(C(NC(=O)c2cc(=O)n(C)c(=O)n2C)c2cccnc2)c1
InChIInChI=1S/C21H22N4O3/c1-13-7-8-14(2)16(10-13)19(15-6-5-9-22-12-15)23-20(27)17-11-18(26)25(4)21(28)24(17)3/h5-12,19H,1-4H3,(H,23,27)
InChIKeyPYBWIDQCBLFFCC-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.62
Rot. Bonds4

About N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide

N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide (PubChem CID 72840386) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
PubChem CID72840386
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCc1ccc(C)c(C(NC(=O)c2cc(=O)n(C)c(=O)n2C)c2cccnc2)c1
InChIInChI=1S/C21H22N4O3/c1-13-7-8-14(2)16(10-13)19(15-6-5-9-22-12-15)23-20(27)17-11-18(26)25(4)21(28)24(17)3/h5-12,19H,1-4H3,(H,23,27)
InChIKeyPYBWIDQCBLFFCC-UHFFFAOYSA-N
XLogP1.62
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]benzamide
CID 95740893
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-4-methoxybenzamide
CID 92500266
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3,4-dimethoxybenzamide
CID 92500269
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 99928409
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide
CID 97146146
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-pyrrolidin-1-ylacetamide
CID 124731636
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96573738
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 125159123
(1S)-N-[1-(2,5-dimethylphenyl)ethyl]-1-pyridin-3-ylethanamine
CID 81344166
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-methylbenzamide
CID 20897042
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 51587792
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95870277

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The IUPAC name of N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide (CID 72840386) is N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide is Cc1ccc(C)c(C(NC(=O)c2cc(=O)n(C)c(=O)n2C)c2cccnc2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The InChIKey is PYBWIDQCBLFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-7-8-14(2)16(10-13)19(15-6-5-9-22-12-15)23-20(27)17-11-18(26)25(4)21(28)24(17)3/h5-12,19H,1-4H3,(H,23,27).
What are the key properties of N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide is sourced from PubChem (CID 72840386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).