4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid

C17H20N6O2 — CID 144819373

IUPAC4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)c1c(N)ncnc1NC1CCN(C)C1
InChIInChI=1S/C17H20N6O2/c1-23-7-6-12(8-23)22-16-13(15(19)20-9-21-16)14(18)10-2-4-11(5-3-10)17(24)25/h2-5,9,12,18H,6-8H2,1H3,(H,24,25)(H3,19,20,21,22)/b18-14+
InChIKeyUOGULVHWSRGVAM-NBVRZTHBSA-N
MW340.39 g/mol
LogP1.29
Rot. Bonds5

About 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid

4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid (PubChem CID 144819373) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
PubChem CID144819373
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)c1c(N)ncnc1NC1CCN(C)C1
InChIInChI=1S/C17H20N6O2/c1-23-7-6-12(8-23)22-16-13(15(19)20-9-21-16)14(18)10-2-4-11(5-3-10)17(24)25/h2-5,9,12,18H,6-8H2,1H3,(H,24,25)(H3,19,20,21,22)/b18-14+
InChIKeyUOGULVHWSRGVAM-NBVRZTHBSA-N
XLogP1.29
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
4-amino-6-[(1-methylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl bromide
CID 146520719
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid?
The IUPAC name of 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid (CID 144819373) is 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid.
What is the SMILES notation for 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid?
The canonical SMILES for 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid is [H]/N=C(\c1ccc(C(=O)O)cc1)c1c(N)ncnc1NC1CCN(C)C1.
What is the InChIKey of 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid?
The InChIKey is UOGULVHWSRGVAM-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-23-7-6-12(8-23)22-16-13(15(19)20-9-21-16)14(18)10-2-4-11(5-3-10)17(24)25/h2-5,9,12,18H,6-8H2,1H3,(H,24,25)(H3,19,20,21,22)/b18-14+.
What are the key properties of 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid?
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid has a molecular weight of 340.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid is sourced from PubChem (CID 144819373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).