4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine

C17H24N4O2 — CID 112864034

IUPAC4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(NCCC(C)C)ncn2)cc1OC
InChIInChI=1S/C17H24N4O2/c1-12(2)7-8-18-16-10-17(20-11-19-16)21-13-5-6-14(22-3)15(9-13)23-4/h5-6,9-12H,7-8H2,1-4H3,(H2,18,19,20,21)
InChIKeyROXYPYNBGVMBML-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.70
Rot. Bonds8

About 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine

4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine (PubChem CID 112864034) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
PubChem CID112864034
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(NCCC(C)C)ncn2)cc1OC
InChIInChI=1S/C17H24N4O2/c1-12(2)7-8-18-16-10-17(20-11-19-16)21-13-5-6-14(22-3)15(9-13)23-4/h5-6,9-12H,7-8H2,1-4H3,(H2,18,19,20,21)
InChIKeyROXYPYNBGVMBML-UHFFFAOYSA-N
XLogP3.70
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112862461
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
4-N-(2-methoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864024
4-N-(4-fluorophenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864011
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864033
4-N-(3,4-dimethoxyphenyl)-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925313
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861650
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112864576
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862591
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
4-N-(3,4-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866560

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine (CID 112864034) is 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine is COc1ccc(Nc2cc(NCCC(C)C)ncn2)cc1OC.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
The InChIKey is ROXYPYNBGVMBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(2)7-8-18-16-10-17(20-11-19-16)21-13-5-6-14(22-3)15(9-13)23-4/h5-6,9-12H,7-8H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine has a molecular weight of 316.41 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112864034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).