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

C21H24N4O — CID 112868003

IUPAC6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESCCCCNc1cc(Nc2ccccc2Oc2ccccc2)nc(C)n1
InChIInChI=1S/C21H24N4O/c1-3-4-14-22-20-15-21(24-16(2)23-20)25-18-12-8-9-13-19(18)26-17-10-6-5-7-11-17/h5-13,15H,3-4,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyFQRLYQRDZLYDPT-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.53
Rot. Bonds8

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

6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112868003) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID112868003
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESCCCCNc1cc(Nc2ccccc2Oc2ccccc2)nc(C)n1
InChIInChI=1S/C21H24N4O/c1-3-4-14-22-20-15-21(24-16(2)23-20)25-18-12-8-9-13-19(18)26-17-10-6-5-7-11-17/h5-13,15H,3-4,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyFQRLYQRDZLYDPT-UHFFFAOYSA-N
XLogP5.53
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.53
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-methyl-6-N-(3-methylbutyl)-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112876216
6-N-butyl-4-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112867967
2-methyl-6-N-pentyl-4-N-phenylpyrimidine-4,6-diamine
CID 112876247
2-methyl-6-N-pentyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112876263
6-N-butyl-4-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112867874
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
4-N-(2-ethoxyphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112875858
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112870627
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112879076
N-(3-methoxypropyl)-2-methyl-6-(2-phenoxyanilino)pyrimidine-4-carboxamide
CID 109365314
6-N-butyl-4-N-(2,4-dimethoxyphenyl)-2-phenylpyrimidine-4,6-diamine
CID 112879752
6-N-butyl-4-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112855188

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine (CID 112868003) is 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine is CCCCNc1cc(Nc2ccccc2Oc2ccccc2)nc(C)n1.
What is the InChIKey of 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is FQRLYQRDZLYDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-4-14-22-20-15-21(24-16(2)23-20)25-18-12-8-9-13-19(18)26-17-10-6-5-7-11-17/h5-13,15H,3-4,14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine?
6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 348.45 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112868003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).