N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine

C16H20ClN3O — CID 106819838

IUPACN-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(-c2ccc(Cl)cc2OC)n1
InChIInChI=1S/C16H20ClN3O/c1-4-7-18-10-13-8-11(2)19-16(20-13)14-6-5-12(17)9-15(14)21-3/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyPJHKFEXZDGIMCP-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.61
Rot. Bonds6

About N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 106819838) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
PubChem CID106819838
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(-c2ccc(Cl)cc2OC)n1
InChIInChI=1S/C16H20ClN3O/c1-4-7-18-10-13-8-11(2)19-16(20-13)14-6-5-12(17)9-15(14)21-3/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyPJHKFEXZDGIMCP-UHFFFAOYSA-N
XLogP3.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methanol
CID 106819856
N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
CID 81492623
2-(4-chloro-2-methoxyphenyl)-5-fluoro-6-methyl-N-propylpyrimidin-4-amine
CID 106819704
5-bromo-2-(4-chloro-2-methoxyphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 106819708
N-[(6-methyl-2-phenylpyrimidin-4-yl)methyl]propan-1-amine
CID 62745336
2-(2-methoxy-4-methylphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 106793012
N-[[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]methyl]ethanamine
CID 62744975
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine
CID 62746219
N-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)methyl]propan-1-amine
CID 62744815
N-[[3-(5-chloro-2-methoxyphenyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408414
3-[5-(4-chloro-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187028

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine (CID 106819838) is N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1cc(C)nc(-c2ccc(Cl)cc2OC)n1.
What is the InChIKey of N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is PJHKFEXZDGIMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-7-18-10-13-8-11(2)19-16(20-13)14-6-5-12(17)9-15(14)21-3/h5-6,8-9,18H,4,7,10H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 305.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 106819838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).