4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine

C19H23Cl2FN4 — CID 141126143

IUPAC4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine
SMILESCC1CCN(c2nc(NC(C)C)nc(Cl)c2-c2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H23Cl2FN4/c1-11(2)23-19-24-17(21)16(15-13(20)5-4-6-14(15)22)18(25-19)26-9-7-12(3)8-10-26/h4-6,11-12H,7-10H2,1-3H3,(H,23,24,25)
InChIKeyDEMWPTJWFPPVIN-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.65
Rot. Bonds4

About 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine

4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine (PubChem CID 141126143) has the molecular formula C19H23Cl2FN4 and a molecular weight of 397.33 g/mol. Its IUPAC name is 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine
PubChem CID141126143
Molecular FormulaC19H23Cl2FN4
Molecular Weight397.33 g/mol
Exact Mass396.13
IUPAC Name4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine
SMILESCC1CCN(c2nc(NC(C)C)nc(Cl)c2-c2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H23Cl2FN4/c1-11(2)23-19-24-17(21)16(15-13(20)5-4-6-14(15)22)18(25-19)26-9-7-12(3)8-10-26/h4-6,11-12H,7-10H2,1-3H3,(H,23,24,25)
InChIKeyDEMWPTJWFPPVIN-UHFFFAOYSA-N
XLogP5.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine (CID 141126143) is 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine is CC1CCN(c2nc(NC(C)C)nc(Cl)c2-c2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is DEMWPTJWFPPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2FN4/c1-11(2)23-19-24-17(21)16(15-13(20)5-4-6-14(15)22)18(25-19)26-9-7-12(3)8-10-26/h4-6,11-12H,7-10H2,1-3H3,(H,23,24,25).
What are the key properties of 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine?
4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 397.33 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 141126143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).