N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide

C22H17N5O2S — CID 70306687

IUPACN-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cc(NC(=O)C3CSc4ccccc43)ncn2)cc1
InChIInChI=1S/C22H17N5O2S/c23-10-14-5-7-15(8-6-14)11-24-22(29)18-9-20(26-13-25-18)27-21(28)17-12-30-19-4-2-1-3-16(17)19/h1-9,13,17H,11-12H2,(H,24,29)(H,25,26,27,28)
InChIKeySKAQLORNKHGTER-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.11
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide

N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide (PubChem CID 70306687) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide
PubChem CID70306687
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC NameN-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cc(NC(=O)C3CSc4ccccc43)ncn2)cc1
InChIInChI=1S/C22H17N5O2S/c23-10-14-5-7-15(8-6-14)11-24-22(29)18-9-20(26-13-25-18)27-21(28)17-12-30-19-4-2-1-3-16(17)19/h1-9,13,17H,11-12H2,(H,24,29)(H,25,26,27,28)
InChIKeySKAQLORNKHGTER-UHFFFAOYSA-N
XLogP3.11
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993513
N-[(4-cyanophenyl)methyl]-6-[(2-phenylacetyl)amino]pyrimidine-4-carboxamide
CID 70306936
6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
CID 143601893
6-chloro-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide
CID 89292810
6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
CID 118410976
N-(2-chloro-4-cyanophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103811225
6-N-benzyl-4-N-[(4-cyanophenyl)-dihydroxymethyl]pyrimidine-4,6-dicarboxamide
CID 144609991
6-(benzylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109346612
6-(cyclopropylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109339048
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666
N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
6-(4-cyanoanilino)-N-propylpyrimidine-4-carboxamide
CID 109338626

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide (CID 70306687) is N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide is N#Cc1ccc(CNC(=O)c2cc(NC(=O)C3CSc4ccccc43)ncn2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide?
The InChIKey is SKAQLORNKHGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c23-10-14-5-7-15(8-6-14)11-24-22(29)18-9-20(26-13-25-18)27-21(28)17-12-30-19-4-2-1-3-16(17)19/h1-9,13,17H,11-12H2,(H,24,29)(H,25,26,27,28).
What are the key properties of N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide?
N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 70306687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).