4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine

C13H20ClN3 — CID 102960858

IUPAC4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(N2CCC(C)C(Cl)C2)ncn1
InChIInChI=1S/C13H20ClN3/c1-9(2)12-6-13(16-8-15-12)17-5-4-10(3)11(14)7-17/h6,8-11H,4-5,7H2,1-3H3
InChIKeyBERRHGMWUYOMRT-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.05
Rot. Bonds2

About 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine

4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine (PubChem CID 102960858) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine
PubChem CID102960858
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(N2CCC(C)C(Cl)C2)ncn1
InChIInChI=1S/C13H20ClN3/c1-9(2)12-6-13(16-8-15-12)17-5-4-10(3)11(14)7-17/h6,8-11H,4-5,7H2,1-3H3
InChIKeyBERRHGMWUYOMRT-UHFFFAOYSA-N
XLogP3.05
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
CID 72871048
4-(4-chloro-3-methylpiperidin-1-yl)-6-methoxypyrimidine
CID 114682611
4-(4-chloro-3-methylpiperidin-1-yl)-6-methylsulfanylpyrimidine
CID 106973827
tert-butyl N-[1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 126849473
N-[[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methyl]ethanamine
CID 62592540
2-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 106742662
4-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114422399
(2R)-2-(4-chlorophenyl)-4-(6-propan-2-ylpyrimidin-4-yl)morpholine
CID 95559034
2-(3-chloro-4-methylpiperidin-1-yl)pyrimidine
CID 102960793
(3S)-N-cyclopropyl-1-[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95476929
2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932087
(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059787

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine (CID 102960858) is 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine is CC(C)c1cc(N2CCC(C)C(Cl)C2)ncn1.
What is the InChIKey of 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine?
The InChIKey is BERRHGMWUYOMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9(2)12-6-13(16-8-15-12)17-5-4-10(3)11(14)7-17/h6,8-11H,4-5,7H2,1-3H3.
What are the key properties of 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine?
4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine has a molecular weight of 253.78 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 102960858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).