5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate

C29H24F2N12O6 — CID 160636768

IUPAC5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nnnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3nnnc3n2)ccc1F
InChIInChI=1S/C15H13FN6O3.C14H11FN6O3/c1-8-5-9(3-4-10(8)16)7-17-13(23)11-6-12(14(24)25-2)22-15(18-11)19-20-21-22;1-7-4-8(2-3-9(7)15)6-16-12(22)10-5-11(13(23)24)21-14(17-10)18-19-20-21/h3-6H,7H2,1-2H3,(H,17,23);2-5H,6H2,1H3,(H,16,22)(H,23,24)
InChIKeyRIQDXIAYXIEQEG-UHFFFAOYSA-N
MW674.59 g/mol
LogP1.28
Rot. Bonds8

About 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate

5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 160636768) has the molecular formula C29H24F2N12O6 and a molecular weight of 674.59 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID160636768
Molecular FormulaC29H24F2N12O6
Molecular Weight674.59 g/mol
Exact Mass674.19
IUPAC Name5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nnnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3nnnc3n2)ccc1F
InChIInChI=1S/C15H13FN6O3.C14H11FN6O3/c1-8-5-9(3-4-10(8)16)7-17-13(23)11-6-12(14(24)25-2)22-15(18-11)19-20-21-22;1-7-4-8(2-3-9(7)15)6-16-12(22)10-5-11(13(23)24)21-14(17-10)18-19-20-21/h3-6H,7H2,1-2H3,(H,17,23);2-5H,6H2,1H3,(H,16,22)(H,23,24)
InChIKeyRIQDXIAYXIEQEG-UHFFFAOYSA-N
XLogP1.28
TPSA233.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.59
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

Methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 25054040
Ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25054042
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25057943
Methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25057946
5-[(3,4-Difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 58916604
5-[(3,4-Difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 58916679
Methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 59461172
7-[(3,4-Difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461220
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59461252
Methyl 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461294
Methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
CID 59461506
Methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 59461625

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate (CID 160636768) is 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nnnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3nnnc3n2)ccc1F.
What is the InChIKey of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is RIQDXIAYXIEQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3.C14H11FN6O3/c1-8-5-9(3-4-10(8)16)7-17-13(23)11-6-12(14(24)25-2)22-15(18-11)19-20-21-22;1-7-4-8(2-3-9(7)15)6-16-12(22)10-5-11(13(23)24)21-14(17-10)18-19-20-21/h3-6H,7H2,1-2H3,(H,17,23);2-5H,6H2,1H3,(H,16,22)(H,23,24).
What are the key properties of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate?
5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 674.59 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 160636768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).