2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid

C19H21ClN4O3 — CID 119347582

IUPAC2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C19H21ClN4O3/c20-15-12-21-19(23-9-4-5-10-23)22-17(15)18(27)24(13-16(25)26)11-8-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11,13H2,(H,25,26)
InChIKeyHTMNXFYSOFFYCW-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.50
Rot. Bonds7

About 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid

2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 119347582) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
PubChem CID119347582
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C19H21ClN4O3/c20-15-12-21-19(23-9-4-5-10-23)22-17(15)18(27)24(13-16(25)26)11-8-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11,13H2,(H,25,26)
InChIKeyHTMNXFYSOFFYCW-UHFFFAOYSA-N
XLogP2.50
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
CID 119195202
5-chloro-N-phenyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 87037741
5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55833945
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906
5-chloro-N-methyl-N-naphthalen-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55770857
5-chloro-N-methyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 78888212
5-chloro-N-[2-(N-ethyl-2-methylanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047386
5-chloro-N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038396
N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55850513
5-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736170
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[(2S)-2-phenylazetidin-1-yl]methanone
CID 94468049
N-methyl-4-(1-phenylcyclopentyl)-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 11648174

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid (CID 119347582) is 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is HTMNXFYSOFFYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-15-12-21-19(23-9-4-5-10-23)22-17(15)18(27)24(13-16(25)26)11-8-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11,13H2,(H,25,26).
What are the key properties of 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 388.86 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 119347582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).