(2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid

C12H16N4O3 — CID 119942730

IUPAC(2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccnc(N2CCCC2)n1)C(=O)O
InChIInChI=1S/C12H16N4O3/c1-8(11(18)19)14-10(17)9-4-5-13-12(15-9)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyUKNIEQRRIMRSSX-QMMMGPOBSA-N
MW264.28 g/mol
LogP0.28
Rot. Bonds4

About (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid

(2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid (PubChem CID 119942730) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid
PubChem CID119942730
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name(2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccnc(N2CCCC2)n1)C(=O)O
InChIInChI=1S/C12H16N4O3/c1-8(11(18)19)14-10(17)9-4-5-13-12(15-9)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyUKNIEQRRIMRSSX-QMMMGPOBSA-N
XLogP0.28
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297273
2-(azepan-1-yl)-N-butan-2-ylpyrimidine-4-carboxamide
CID 109297356
(2S)-2-[(2-methylpyrimidine-4-carbonyl)amino]propanoic acid
CID 110836208
N-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109295388
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295385
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
1-(2-pyrrolidin-1-ylpyrimidin-4-yl)propan-1-one
CID 174680127
2-(4-ethylpiperazin-1-yl)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109302377
2-(azepan-1-yl)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109313208
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid (CID 119942730) is (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1ccnc(N2CCCC2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid?
The InChIKey is UKNIEQRRIMRSSX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8(11(18)19)14-10(17)9-4-5-13-12(15-9)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid?
(2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119942730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).