2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid

C9H9ClN4O3 — CID 118414656

IUPAC2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(N[C@H]2CCNC2=O)nc(Cl)n1
InChIInChI=1S/C9H9ClN4O3/c10-9-13-5(8(16)17)3-6(14-9)12-4-1-2-11-7(4)15/h3-4H,1-2H2,(H,11,15)(H,16,17)(H,12,13,14)/t4-/m0/s1
InChIKeyCKTWETLXHDZZOR-BYPYZUCNSA-N
MW256.65 g/mol
LogP0.13
Rot. Bonds3

About 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid

2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid (PubChem CID 118414656) has the molecular formula C9H9ClN4O3 and a molecular weight of 256.65 g/mol. Its IUPAC name is 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid
PubChem CID118414656
Molecular FormulaC9H9ClN4O3
Molecular Weight256.65 g/mol
Exact Mass256.04
IUPAC Name2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(N[C@H]2CCNC2=O)nc(Cl)n1
InChIInChI=1S/C9H9ClN4O3/c10-9-13-5(8(16)17)3-6(14-9)12-4-1-2-11-7(4)15/h3-4H,1-2H2,(H,11,15)(H,16,17)(H,12,13,14)/t4-/m0/s1
InChIKeyCKTWETLXHDZZOR-BYPYZUCNSA-N
XLogP0.13
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid (CID 118414656) is 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid is O=C(O)c1cc(N[C@H]2CCNC2=O)nc(Cl)n1.
What is the InChIKey of 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is CKTWETLXHDZZOR-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9ClN4O3/c10-9-13-5(8(16)17)3-6(14-9)12-4-1-2-11-7(4)15/h3-4H,1-2H2,(H,11,15)(H,16,17)(H,12,13,14)/t4-/m0/s1.
What are the key properties of 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid?
2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 256.65 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118414656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).