methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C18H22N6O3 — CID 122189170

IUPACmethyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIInChI=1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23)
InChIKeyIDQFWWKUZNCJCP-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189170) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189170
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Namemethyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIInChI=1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23)
InChIKeyIDQFWWKUZNCJCP-UHFFFAOYSA-N
XLogP0.78
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate 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-aminopyrido[2,3-d]pyrimidin-7(8H)-one 55
CID 5327901
Methyl 4-Chloro-3-{[(2-Methoxy-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl)carbonyl]amino}benzoate
CID 57524821
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
dimethyl 5-{2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}isophthalate
CID 1267183
3-[(3-Benzyl-1,2,3,4-tetrahydro-2,4-dioxopyrido[2,3-d]pyrimidin)-1-yl]benzoic acid methyl ester
CID 9930122
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189170) is methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1.
What is the InChIKey of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is IDQFWWKUZNCJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23).
What are the key properties of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).