3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid

C14H16N6O3 — CID 18460852

IUPAC3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid
SMILESNCCNc1ncc(C(N)=O)c(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N6O3/c15-4-5-17-14-18-7-10(11(16)21)12(20-14)19-9-3-1-2-8(6-9)13(22)23/h1-3,6-7H,4-5,15H2,(H2,16,21)(H,22,23)(H2,17,18,19,20)
InChIKeyVYFSBTXRITZCCZ-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.39
Rot. Bonds7

About 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid

3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 18460852) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid
PubChem CID18460852
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid
SMILESNCCNc1ncc(C(N)=O)c(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N6O3/c15-4-5-17-14-18-7-10(11(16)21)12(20-14)19-9-3-1-2-8(6-9)13(22)23/h1-3,6-7H,4-5,15H2,(H2,16,21)(H,22,23)(H2,17,18,19,20)
InChIKeyVYFSBTXRITZCCZ-UHFFFAOYSA-N
XLogP0.39
TPSA156.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethylamino)-4-anilinopyrimidine-5-carboxamide
CID 22958832
2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide;dihydrochloride
CID 90664659
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
3-[(3-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 43358933
2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 18460850
2-[(2-amino-2-oxoethyl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57472102
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
4-anilino-2-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxamide
CID 71237297
[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890460
2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 67184553

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid (CID 18460852) is 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid is NCCNc1ncc(C(N)=O)c(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is VYFSBTXRITZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c15-4-5-17-14-18-7-10(11(16)21)12(20-14)19-9-3-1-2-8(6-9)13(22)23/h1-3,6-7H,4-5,15H2,(H2,16,21)(H,22,23)(H2,17,18,19,20).
What are the key properties of 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid?
3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 316.32 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 18460852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).