methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

C17H18N4O3 — CID 109249344

IUPACmethyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C17H18N4O3/c1-24-16(23)12-5-4-6-14(9-12)20-17-18-10-13(11-19-17)15(22)21-7-2-3-8-21/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyMXOAVCPQVAIBQK-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109249344) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109249344
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C17H18N4O3/c1-24-16(23)12-5-4-6-14(9-12)20-17-18-10-13(11-19-17)15(22)21-7-2-3-8-21/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyMXOAVCPQVAIBQK-UHFFFAOYSA-N
XLogP2.24
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109249344) is methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(C(=O)N3CCCC3)cn2)c1.
What is the InChIKey of methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is MXOAVCPQVAIBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-24-16(23)12-5-4-6-14(9-12)20-17-18-10-13(11-19-17)15(22)21-7-2-3-8-21/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,19,20).
What are the key properties of methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 326.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109249344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).