[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid

C17H19N5O3 — CID 135186058

IUPAC[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc(N2CCC(C(=O)Nc3ccccc3)C2)ncn1
InChIInChI=1S/C17H19N5O3/c23-16(21-13-4-2-1-3-5-13)12-6-7-22(10-12)15-8-14(19-11-20-15)9-18-17(24)25/h1-5,8,11-12,18H,6-7,9-10H2,(H,21,23)(H,24,25)
InChIKeyJSLPBDBJYNGFGF-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.71
Rot. Bonds5

About [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid

[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid (PubChem CID 135186058) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid
PubChem CID135186058
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc(N2CCC(C(=O)Nc3ccccc3)C2)ncn1
InChIInChI=1S/C17H19N5O3/c23-16(21-13-4-2-1-3-5-13)12-6-7-22(10-12)15-8-14(19-11-20-15)9-18-17(24)25/h1-5,8,11-12,18H,6-7,9-10H2,(H,21,23)(H,24,25)
InChIKeyJSLPBDBJYNGFGF-UHFFFAOYSA-N
XLogP1.71
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062015
(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide
CID 124857501
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-phenylpyrrolidine-3-carboxamide
CID 136545875
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519401
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
1-(6-phenylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549329
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170437
1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-phenylpiperidine-3-carboxamide
CID 133408219
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062142

Frequently Asked Questions

What is the IUPAC name of [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid?
The IUPAC name of [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid (CID 135186058) is [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid?
The canonical SMILES for [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid is O=C(O)NCc1cc(N2CCC(C(=O)Nc3ccccc3)C2)ncn1.
What is the InChIKey of [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid?
The InChIKey is JSLPBDBJYNGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-16(21-13-4-2-1-3-5-13)12-6-7-22(10-12)15-8-14(19-11-20-15)9-18-17(24)25/h1-5,8,11-12,18H,6-7,9-10H2,(H,21,23)(H,24,25).
What are the key properties of [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid?
[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid has a molecular weight of 341.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135186058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).