5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine

C12H19ClN4O3S — CID 166240638

IUPAC5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine
SMILESCCOc1nc(NC2CCCN(S(C)(=O)=O)C2)ncc1Cl
InChIInChI=1S/C12H19ClN4O3S/c1-3-20-11-10(13)7-14-12(16-11)15-9-5-4-6-17(8-9)21(2,18)19/h7,9H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyRUEFIUDNLMKHAO-UHFFFAOYSA-N
MW334.83 g/mol
LogP1.36
Rot. Bonds5

About 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine

5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine (PubChem CID 166240638) has the molecular formula C12H19ClN4O3S and a molecular weight of 334.83 g/mol. Its IUPAC name is 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine
PubChem CID166240638
Molecular FormulaC12H19ClN4O3S
Molecular Weight334.83 g/mol
Exact Mass334.09
IUPAC Name5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine
SMILESCCOc1nc(NC2CCCN(S(C)(=O)=O)C2)ncc1Cl
InChIInChI=1S/C12H19ClN4O3S/c1-3-20-11-10(13)7-14-12(16-11)15-9-5-4-6-17(8-9)21(2,18)19/h7,9H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyRUEFIUDNLMKHAO-UHFFFAOYSA-N
XLogP1.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
CID 175112617
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
5-chloro-N-(1-methylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 58896827
5-chloro-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyridine-3-carboxamide
CID 95140836
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
4-chloro-2-methyl-5-[(1-methylsulfonylpiperidin-3-yl)amino]pyridazin-3-one
CID 47406239
3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 175544148
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 47406249
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 167193691
(3R)-3-[(5-chloro-4-cyclopropyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175353031
2-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
CID 50995343
2-(4-ethoxyphenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47909972

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine (CID 166240638) is 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine is CCOc1nc(NC2CCCN(S(C)(=O)=O)C2)ncc1Cl.
What is the InChIKey of 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine?
The InChIKey is RUEFIUDNLMKHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3S/c1-3-20-11-10(13)7-14-12(16-11)15-9-5-4-6-17(8-9)21(2,18)19/h7,9H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine?
5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine has a molecular weight of 334.83 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).