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

C21H17N5O4 — CID 144609991

IUPAC6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide
SMILESN#Cc1ccc(C(O)(O)NC(=O)c2cc(C(=O)NCc3ccccc3)ncn2)cc1
InChIInChI=1S/C21H17N5O4/c22-11-14-6-8-16(9-7-14)21(29,30)26-20(28)18-10-17(24-13-25-18)19(27)23-12-15-4-2-1-3-5-15/h1-10,13,29-30H,12H2,(H,23,27)(H,26,28)
InChIKeyTXLRNKIINBGKMM-UHFFFAOYSA-N
MW403.40 g/mol
LogP0.80
Rot. Bonds6

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

6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 144609991) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide
PubChem CID144609991
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide
SMILESN#Cc1ccc(C(O)(O)NC(=O)c2cc(C(=O)NCc3ccccc3)ncn2)cc1
InChIInChI=1S/C21H17N5O4/c22-11-14-6-8-16(9-7-14)21(29,30)26-20(28)18-10-17(24-13-25-18)19(27)23-12-15-4-2-1-3-5-15/h1-10,13,29-30H,12H2,(H,23,27)(H,26,28)
InChIKeyTXLRNKIINBGKMM-UHFFFAOYSA-N
XLogP0.80
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
CID 118410976
N-[(4-cyanophenyl)methyl]-6-[(2-phenylacetyl)amino]pyrimidine-4-carboxamide
CID 70306936
6-chloro-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide
CID 89292810
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
CID 143601893
4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 10222039
N-benzyl-4-(3-cyanoanilino)pyridine-2-carboxamide
CID 109209757
5-cyano-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 63718583
N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide
CID 70306687
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide (CID 144609991) is 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide is N#Cc1ccc(C(O)(O)NC(=O)c2cc(C(=O)NCc3ccccc3)ncn2)cc1.
What is the InChIKey of 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is TXLRNKIINBGKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c22-11-14-6-8-16(9-7-14)21(29,30)26-20(28)18-10-17(24-13-25-18)19(27)23-12-15-4-2-1-3-5-15/h1-10,13,29-30H,12H2,(H,23,27)(H,26,28).
What are the key properties of 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide?
6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 144609991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).