(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid

C10H12Cl2N4O2 — CID 97169244

IUPAC(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(Cl)nc2Cl)CCN1
InChIInChI=1S/C10H12Cl2N4O2/c11-8-6(3-14-10(12)15-8)4-16-2-1-13-7(5-16)9(17)18/h3,7,13H,1-2,4-5H2,(H,17,18)/t7-/m0/s1
InChIKeyRVXWTQJKEAKSTE-ZETCQYMHSA-N
MW291.14 g/mol
LogP0.64
Rot. Bonds3

About (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid

(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid (PubChem CID 97169244) has the molecular formula C10H12Cl2N4O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid
PubChem CID97169244
Molecular FormulaC10H12Cl2N4O2
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(Cl)nc2Cl)CCN1
InChIInChI=1S/C10H12Cl2N4O2/c11-8-6(3-14-10(12)15-8)4-16-2-1-13-7(5-16)9(17)18/h3,7,13H,1-2,4-5H2,(H,17,18)/t7-/m0/s1
InChIKeyRVXWTQJKEAKSTE-ZETCQYMHSA-N
XLogP0.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 71644389
(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
CID 97169264
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid
CID 56874821
4-[(2,4-dichloropyrimidin-5-yl)methyl]-2-methylmorpholine
CID 174210212
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
2,4-dichloro-5-[(3-methoxypiperidin-1-yl)methyl]pyrimidine
CID 118943873
(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
CID 170266617
(2R)-4-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methyl]piperazine-2-carboxylic acid
CID 118589749
2,4-dichloro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]pyrimidine
CID 97163380

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid (CID 97169244) is (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(Cl)nc2Cl)CCN1.
What is the InChIKey of (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid?
The InChIKey is RVXWTQJKEAKSTE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12Cl2N4O2/c11-8-6(3-14-10(12)15-8)4-16-2-1-13-7(5-16)9(17)18/h3,7,13H,1-2,4-5H2,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid?
(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid has a molecular weight of 291.14 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97169244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).