(3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one

C9H11Cl2N3O — CID 135363122

IUPAC(3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)CNc1ncc(Cl)nc1Cl
InChIInChI=1S/C9H11Cl2N3O/c1-5(6(2)15)3-12-9-8(11)14-7(10)4-13-9/h4-5H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
InChIKeyJZWDZCDQTAAHRZ-YFKPBYRVSA-N
MW248.11 g/mol
LogP2.42
Rot. Bonds4

About (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one

(3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one (PubChem CID 135363122) has the molecular formula C9H11Cl2N3O and a molecular weight of 248.11 g/mol. Its IUPAC name is (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one
PubChem CID135363122
Molecular FormulaC9H11Cl2N3O
Molecular Weight248.11 g/mol
Exact Mass247.03
IUPAC Name(3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)CNc1ncc(Cl)nc1Cl
InChIInChI=1S/C9H11Cl2N3O/c1-5(6(2)15)3-12-9-8(11)14-7(10)4-13-9/h4-5H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
InChIKeyJZWDZCDQTAAHRZ-YFKPBYRVSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3,5-dichloropyrazin-2-yl)acetohydrazide
CID 139366075
2-chloro-N-(3,5-dichloropyrazin-2-yl)acetamide
CID 166431692
1-[(5-bromo-3-chloropyrazin-2-yl)amino]propan-2-one
CID 20823758
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
bis(3,5-dichloropyrazin-2-yl)methanone
CID 174592625
3-[(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82316740
5-chloro-6-(2,3-dimethylbutylamino)pyridine-3-carboxylic acid
CID 64597735
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
1-[(3-chloropyrazin-2-yl)amino]propan-2-one
CID 15149679
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
4-[(6-chloropyrazin-2-yl)amino]-2-methylbutanoic acid
CID 114335486

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one (CID 135363122) is (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one is CC(=O)[C@@H](C)CNc1ncc(Cl)nc1Cl.
What is the InChIKey of (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one?
The InChIKey is JZWDZCDQTAAHRZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11Cl2N3O/c1-5(6(2)15)3-12-9-8(11)14-7(10)4-13-9/h4-5H,3H2,1-2H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one?
(3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one has a molecular weight of 248.11 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3,5-dichloropyrazin-2-yl)amino]-3-methylbutan-2-one is sourced from PubChem (CID 135363122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).