N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine

C16H21N3O2 — CID 103399703

IUPACN-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2cc(OC)cc(OC)c2)nc1
InChIInChI=1S/C16H21N3O2/c1-4-5-17-9-12-10-18-16(19-11-12)13-6-14(20-2)8-15(7-13)21-3/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyKGSDJEITBXXEMV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.66
Rot. Bonds7

About N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 103399703) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine
PubChem CID103399703
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2cc(OC)cc(OC)c2)nc1
InChIInChI=1S/C16H21N3O2/c1-4-5-17-9-12-10-18-16(19-11-12)13-6-14(20-2)8-15(7-13)21-3/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyKGSDJEITBXXEMV-UHFFFAOYSA-N
XLogP2.66
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,5-dimethoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 103399695
4-[5-(propylaminomethyl)pyrimidin-2-yl]phenol
CID 136889396
N-[(2-pyrimidin-2-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 62756954
N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756408
N-[[2-(6-methoxypyridazin-3-yl)pyrimidin-5-yl]methyl]propan-1-amine
CID 103375185
N-[(2-methylpyrimidin-5-yl)methyl]propan-1-amine
CID 60976157
N-[2-(3,5-dimethoxyphenyl)ethyl]propan-1-amine
CID 64865776
N-[(2-propylpyrimidin-5-yl)methyl]propan-1-amine
CID 62757310
N-[[2-(3,5-difluorophenyl)pyrimidin-5-yl]methyl]ethanamine
CID 62755684
2-methoxy-N-[(2-phenylpyrimidin-5-yl)methyl]ethanamine
CID 60955129
N-[(4-methoxy-2-pyridinyl)methyl]propan-1-amine
CID 62291375
N,N'-bis[(2-phenylpyrimidin-5-yl)methyl]ethane-1,2-diamine
CID 121405389

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine (CID 103399703) is N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(-c2cc(OC)cc(OC)c2)nc1.
What is the InChIKey of N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is KGSDJEITBXXEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-5-17-9-12-10-18-16(19-11-12)13-6-14(20-2)8-15(7-13)21-3/h6-8,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethoxyphenyl)pyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 103399703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).