methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C17H20N6O3 — CID 140529230

IUPACmethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccccc3N)cn2)C1
InChIInChI=1S/C17H20N6O3/c1-26-17(25)21-12-6-7-23(10-12)16-19-8-11(9-20-16)15(24)22-14-5-3-2-4-13(14)18/h2-5,8-9,12H,6-7,10,18H2,1H3,(H,21,25)(H,22,24)/t12-/m0/s1
InChIKeyIQFVGSBYSRZUHD-LBPRGKRZSA-N
MW356.39 g/mol
LogP1.25
Rot. Bonds4

About methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 140529230) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID140529230
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Namemethyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccccc3N)cn2)C1
InChIInChI=1S/C17H20N6O3/c1-26-17(25)21-12-6-7-23(10-12)16-19-8-11(9-20-16)15(24)22-14-5-3-2-4-13(14)18/h2-5,8-9,12H,6-7,10,18H2,1H3,(H,21,25)(H,22,24)/t12-/m0/s1
InChIKeyIQFVGSBYSRZUHD-LBPRGKRZSA-N
XLogP1.25
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
CID 67428089
methyl N-[1-(3-amino-5-bromo-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 103518427
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
N-(2-aminophenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 69085241
methyl N-[1-(6-amino-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113402668
2-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 175897249
2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109264957
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109262320
5-amino-6-[3-(methoxycarbonylamino)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 114407627

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 140529230) is methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is COC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccccc3N)cn2)C1.
What is the InChIKey of methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IQFVGSBYSRZUHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-26-17(25)21-12-6-7-23(10-12)16-19-8-11(9-20-16)15(24)22-14-5-3-2-4-13(14)18/h2-5,8-9,12H,6-7,10,18H2,1H3,(H,21,25)(H,22,24)/t12-/m0/s1.
What are the key properties of methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 356.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).