6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide

C21H17N5O2 — CID 118410976

IUPAC6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccccc2)ncn1)c1ccc(C#N)cc1
InChIInChI=1S/C21H17N5O2/c22-11-15-6-8-17(9-7-15)13-24-21(28)19-10-18(25-14-26-19)20(27)23-12-16-4-2-1-3-5-16/h1-10,14H,12-13H2,(H,23,27)(H,24,28)/i13D2
InChIKeyLXCRTBNCFLNQSM-KLTYLHELSA-N
MW373.41 g/mol
LogP2.21
Rot. Bonds6

About 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide

6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 118410976) has the molecular formula C21H17N5O2 and a molecular weight of 373.41 g/mol. Its IUPAC name is 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
PubChem CID118410976
Molecular FormulaC21H17N5O2
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccccc2)ncn1)c1ccc(C#N)cc1
InChIInChI=1S/C21H17N5O2/c22-11-15-6-8-17(9-7-15)13-24-21(28)19-10-18(25-14-26-19)20(27)23-12-16-4-2-1-3-5-16/h1-10,14H,12-13H2,(H,23,27)(H,24,28)/i13D2
InChIKeyLXCRTBNCFLNQSM-KLTYLHELSA-N
XLogP2.21
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide
CID 144609991
N-[(4-cyanophenyl)methyl]-6-[(2-phenylacetyl)amino]pyrimidine-4-carboxamide
CID 70306936
6-chloro-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide
CID 89292810
6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
CID 143601893
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 118410970
methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410994
N-benzyl-4-(3-cyanoanilino)pyridine-2-carboxamide
CID 109209757
N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide
CID 70306687
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
N-[(4-cyanophenyl)methyl]-1H-indole-3-carboxamide
CID 60919239

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide (CID 118410976) is 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide is [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccccc2)ncn1)c1ccc(C#N)cc1.
What is the InChIKey of 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LXCRTBNCFLNQSM-KLTYLHELSA-N. The full InChI is InChI=1S/C21H17N5O2/c22-11-15-6-8-17(9-7-15)13-24-21(28)19-10-18(25-14-26-19)20(27)23-12-16-4-2-1-3-5-16/h1-10,14H,12-13H2,(H,23,27)(H,24,28)/i13D2.
What are the key properties of 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide?
6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 373.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 118410976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).