2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone

C17H20ClN3O2 — CID 88947858

IUPAC2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone
SMILESCCCNc1cc(CC(=O)c2cc(C)cc(OC)c2)nc(Cl)n1
InChIInChI=1S/C17H20ClN3O2/c1-4-5-19-16-10-13(20-17(18)21-16)9-15(22)12-6-11(2)7-14(8-12)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyDFBFEFVTJWVZJD-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone

2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone (PubChem CID 88947858) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone
PubChem CID88947858
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone
SMILESCCCNc1cc(CC(=O)c2cc(C)cc(OC)c2)nc(Cl)n1
InChIInChI=1S/C17H20ClN3O2/c1-4-5-19-16-10-13(20-17(18)21-16)9-15(22)12-6-11(2)7-14(8-12)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyDFBFEFVTJWVZJD-UHFFFAOYSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone (CID 88947858) is 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone is CCCNc1cc(CC(=O)c2cc(C)cc(OC)c2)nc(Cl)n1.
What is the InChIKey of 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
The InChIKey is DFBFEFVTJWVZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-4-5-19-16-10-13(20-17(18)21-16)9-15(22)12-6-11(2)7-14(8-12)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone has a molecular weight of 333.82 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(propylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 88947858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).