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

C20H22N4O — CID 112883119

IUPAC2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4O/c1-2-3-14-21-20-22-15-13-19(24-20)23-16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-13,15H,2-3,14H2,1H3,(H2,21,22,23,24)
InChIKeyVILVOTZQFBXCPG-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.22
Rot. Bonds8

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

2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112883119) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112883119
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4O/c1-2-3-14-21-20-22-15-13-19(24-20)23-16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-13,15H,2-3,14H2,1H3,(H2,21,22,23,24)
InChIKeyVILVOTZQFBXCPG-UHFFFAOYSA-N
XLogP5.22
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.22
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-[2-(dimethylamino)ethyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887236
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886293
N-butyl-4-phenoxyaniline
CID 4712110
2-N-[2-(4-methoxyphenoxy)ethyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112899527
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
2-N,2-N-diethyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112899230
2-N-butyl-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112883088

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 112883119) is 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is CCCCNc1nccc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is VILVOTZQFBXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-3-14-21-20-22-15-13-19(24-20)23-16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-13,15H,2-3,14H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 334.42 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112883119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).