5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid

C15H14FN5O4 — CID 78051035

IUPAC5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O
InChIInChI=1S/C15H14FN5O4/c1-6(12(17)22)19-11-5-10(13(18)23)20-14(21-11)7-2-3-9(16)8(4-7)15(24)25/h2-6H,1H3,(H2,17,22)(H2,18,23)(H,24,25)(H,19,20,21)
InChIKeyBELZZKMDFRYGDZ-UHFFFAOYSA-N
MW347.31 g/mol
LogP0.37
Rot. Bonds6

About 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid

5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid (PubChem CID 78051035) has the molecular formula C15H14FN5O4 and a molecular weight of 347.31 g/mol. Its IUPAC name is 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid
PubChem CID78051035
Molecular FormulaC15H14FN5O4
Molecular Weight347.31 g/mol
Exact Mass347.10
IUPAC Name5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O
InChIInChI=1S/C15H14FN5O4/c1-6(12(17)22)19-11-5-10(13(18)23)20-14(21-11)7-2-3-9(16)8(4-7)15(24)25/h2-6H,1H3,(H2,17,22)(H2,18,23)(H,24,25)(H,19,20,21)
InChIKeyBELZZKMDFRYGDZ-UHFFFAOYSA-N
XLogP0.37
TPSA161.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
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CID 11717959
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
4-(5-Allyl-6-methyl-2-m-tolylpyrimidin-4-ylamino)benzoic acid
CID 54586992
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
US11072585, Example 110
CID 122516833
3-[[4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 132253170
4-[[3-[[[6-(Aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
CID 135186030
4-(5-(Aminomethyl)-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586847
4-[({6-[Cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl}carbonyl)amino]-2-fluorobenzoic acid
CID 59447015

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid (CID 78051035) is 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid is CC(Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O.
What is the InChIKey of 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid?
The InChIKey is BELZZKMDFRYGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O4/c1-6(12(17)22)19-11-5-10(13(18)23)20-14(21-11)7-2-3-9(16)8(4-7)15(24)25/h2-6H,1H3,(H2,17,22)(H2,18,23)(H,24,25)(H,19,20,21).
What are the key properties of 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid?
5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid has a molecular weight of 347.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 78051035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).