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

C17H20ClN3O3 — CID 142725419

IUPAC2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone
SMILESCOc1cc(C)cc(C(=O)Cc2cc(NCCCO)nc(Cl)n2)c1
InChIInChI=1S/C17H20ClN3O3/c1-11-6-12(8-14(7-11)24-2)15(23)9-13-10-16(19-4-3-5-22)21-17(18)20-13/h6-8,10,22H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKeyMHSBWRNMNDSURL-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.67
Rot. Bonds8

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

2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone (PubChem CID 142725419) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone
PubChem CID142725419
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone
SMILESCOc1cc(C)cc(C(=O)Cc2cc(NCCCO)nc(Cl)n2)c1
InChIInChI=1S/C17H20ClN3O3/c1-11-6-12(8-14(7-11)24-2)15(23)9-13-10-16(19-4-3-5-22)21-17(18)20-13/h6-8,10,22H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKeyMHSBWRNMNDSURL-UHFFFAOYSA-N
XLogP2.67
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone (CID 142725419) is 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone is COc1cc(C)cc(C(=O)Cc2cc(NCCCO)nc(Cl)n2)c1.
What is the InChIKey of 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
The InChIKey is MHSBWRNMNDSURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11-6-12(8-14(7-11)24-2)15(23)9-13-10-16(19-4-3-5-22)21-17(18)20-13/h6-8,10,22H,3-5,9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone?
2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone has a molecular weight of 349.82 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(3-hydroxypropylamino)pyrimidin-4-yl]-1-(3-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 142725419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).