6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C22H19FN8O2 — CID 25005746

IUPAC6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H19FN8O2/c1-13(15-4-6-16(7-5-15)20-28-30-31-29-20)27-22(33)19-10-18(25-12-26-19)21(32)24-11-14-2-8-17(23)9-3-14/h2-10,12-13H,11H2,1H3,(H,24,32)(H,27,33)(H,28,29,30,31)/t13-/m0/s1
InChIKeyZVYURZNVBRHZJW-ZDUSSCGKSA-N
MW446.45 g/mol
LogP2.22
Rot. Bonds7

About 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-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 (PubChem CID 25005746) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
PubChem CID25005746
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H19FN8O2/c1-13(15-4-6-16(7-5-15)20-28-30-31-29-20)27-22(33)19-10-18(25-12-26-19)21(32)24-11-14-2-8-17(23)9-3-14/h2-10,12-13H,11H2,1H3,(H,24,32)(H,27,33)(H,28,29,30,31)/t13-/m0/s1
InChIKeyZVYURZNVBRHZJW-ZDUSSCGKSA-N
XLogP2.22
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 25005746) is 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is ZVYURZNVBRHZJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-13(15-4-6-16(7-5-15)20-28-30-31-29-20)27-22(33)19-10-18(25-12-26-19)21(32)24-11-14-2-8-17(23)9-3-14/h2-10,12-13H,11H2,1H3,(H,24,32)(H,27,33)(H,28,29,30,31)/t13-/m0/s1.
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-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 has a molecular weight of 446.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 25005746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).