4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C20H22N4O — CID 112883295

IUPAC4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCC(C)CNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4O/c1-15(2)14-22-19-12-13-21-20(24-19)23-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H2,21,22,23,24)
InChIKeySKKZOULUOJNHMJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.08
Rot. Bonds7

About 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112883295) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112883295
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCC(C)CNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4O/c1-15(2)14-22-19-12-13-21-20(24-19)23-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H2,21,22,23,24)
InChIKeySKKZOULUOJNHMJ-UHFFFAOYSA-N
XLogP5.08
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882615
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
4-N-[(2-methoxyphenyl)methyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112892223
2-N-(4-phenoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893518
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
2-N-(3,4-difluorophenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883331
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
2-N-[2-(dimethylamino)ethyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887236
4-N-(2-methylpropyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883290

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 112883295) is 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is CC(C)CNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is SKKZOULUOJNHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15(2)14-22-19-12-13-21-20(24-19)23-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 334.42 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112883295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).