2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C16H22N4O — CID 112886076

IUPAC2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C16H22N4O/c1-12-5-6-14(11-13(12)2)19-16-18-9-7-15(20-16)17-8-4-10-21-3/h5-7,9,11H,4,8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyHODJJPDYEBVFOJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.29
Rot. Bonds7

About 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine

2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112886076) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112886076
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C16H22N4O/c1-12-5-6-14(11-13(12)2)19-16-18-9-7-15(20-16)17-8-4-10-21-3/h5-7,9,11H,4,8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyHODJJPDYEBVFOJ-UHFFFAOYSA-N
XLogP3.29
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
4-N-[2-(dimethylamino)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 23653412
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918
2-hydrazinyl-N-(3-methoxypropyl)pyrimidin-4-amine
CID 80944536
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416
4-N-[2-(4-chlorophenyl)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897068
2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886150
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112886076) is 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1ccnc(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is HODJJPDYEBVFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-5-6-14(11-13(12)2)19-16-18-9-7-15(20-16)17-8-4-10-21-3/h5-7,9,11H,4,8,10H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 286.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).