6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C22H26N4O — CID 112925219

IUPAC6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCCC(C)C)nc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C22H26N4O/c1-16(2)13-14-23-21-15-17(3)24-22(26-21)25-18-9-11-20(12-10-18)27-19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H2,23,24,25,26)
InChIKeyLMPMOGSMVITHQL-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.78
Rot. Bonds8

About 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112925219) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112925219
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCCC(C)C)nc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C22H26N4O/c1-16(2)13-14-23-21-15-17(3)24-22(26-21)25-18-9-11-20(12-10-18)27-19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H2,23,24,25,26)
InChIKeyLMPMOGSMVITHQL-UHFFFAOYSA-N
XLogP5.78
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3-methoxyphenyl)-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925190
2-N-(3,5-dimethylphenyl)-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925161
2-N-(2-bromophenyl)-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925222
2-N-(2-fluorophenyl)-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925174
6-methyl-2-N-(3-methylbutyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112925268
6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931859
4-N-benzyl-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112915511
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908592
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938
2-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112924535
2-N-(3-fluorophenyl)-6-methyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931850

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 112925219) is 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is Cc1cc(NCCC(C)C)nc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is LMPMOGSMVITHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16(2)13-14-23-21-15-17(3)24-22(26-21)25-18-9-11-20(12-10-18)27-19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 362.48 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-(3-methylbutyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112925219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).