4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one

C13H18ClN3O — CID 146275519

IUPAC4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one
SMILESCCCc1cnc(Cl)nc1NC1CCC(=O)CC1
InChIInChI=1S/C13H18ClN3O/c1-2-3-9-8-15-13(14)17-12(9)16-10-4-6-11(18)7-5-10/h8,10H,2-7H2,1H3,(H,15,16,17)
InChIKeyAKWRKGISWBXQTO-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.01
Rot. Bonds4

About 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one

4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one (PubChem CID 146275519) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one
PubChem CID146275519
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one
SMILESCCCc1cnc(Cl)nc1NC1CCC(=O)CC1
InChIInChI=1S/C13H18ClN3O/c1-2-3-9-8-15-13(14)17-12(9)16-10-4-6-11(18)7-5-10/h8,10H,2-7H2,1H3,(H,15,16,17)
InChIKeyAKWRKGISWBXQTO-UHFFFAOYSA-N
XLogP3.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one?
The IUPAC name of 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one (CID 146275519) is 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one is CCCc1cnc(Cl)nc1NC1CCC(=O)CC1.
What is the InChIKey of 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one?
The InChIKey is AKWRKGISWBXQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-2-3-9-8-15-13(14)17-12(9)16-10-4-6-11(18)7-5-10/h8,10H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one?
4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one has a molecular weight of 267.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-propylpyrimidin-4-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 146275519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).