N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide

C23H23FN8O — CID 143602052

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
SMILESCc1cc(CNC(=O)c2cc(CCNCc3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F
InChIInChI=1S/C23H23FN8O/c1-15-10-17(4-7-20(15)24)13-26-23(33)21-11-19(27-14-28-21)8-9-25-12-16-2-5-18(6-3-16)22-29-31-32-30-22/h2-7,10-11,14,25H,8-9,12-13H2,1H3,(H,26,33)(H,29,30,31,32)
InChIKeyWWKJWDGPIQOELP-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.37
Rot. Bonds9

About N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide (PubChem CID 143602052) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
PubChem CID143602052
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
SMILESCc1cc(CNC(=O)c2cc(CCNCc3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F
InChIInChI=1S/C23H23FN8O/c1-15-10-17(4-7-20(15)24)13-26-23(33)21-11-19(27-14-28-21)8-9-25-12-16-2-5-18(6-3-16)22-29-31-32-30-22/h2-7,10-11,14,25H,8-9,12-13H2,1H3,(H,26,33)(H,29,30,31,32)
InChIKeyWWKJWDGPIQOELP-UHFFFAOYSA-N
XLogP2.37
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58687072
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686649
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-fluoro-13-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]pyrimidine-4,6-dicarboxamide
CID 58687015
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162153529
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11677530
6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 161067274
6-N-[(4-fluorophenyl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58687132
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide (CID 143602052) is N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide is Cc1cc(CNC(=O)c2cc(CCNCc3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide?
The InChIKey is WWKJWDGPIQOELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-15-10-17(4-7-20(15)24)13-26-23(33)21-11-19(27-14-28-21)8-9-25-12-16-2-5-18(6-3-16)22-29-31-32-30-22/h2-7,10-11,14,25H,8-9,12-13H2,1H3,(H,26,33)(H,29,30,31,32).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 143602052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).