2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

C16H22N4O — CID 112883016

IUPAC2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C16H22N4O/c1-3-4-10-17-16-18-11-9-15(20-16)19-12-13-5-7-14(21-2)8-6-13/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)
InChIKeyHHXGQMDSZVOVLN-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.31
Rot. Bonds8

About 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112883016) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112883016
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C16H22N4O/c1-3-4-10-17-16-18-11-9-15(20-16)19-12-13-5-7-14(21-2)8-6-13/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)
InChIKeyHHXGQMDSZVOVLN-UHFFFAOYSA-N
XLogP3.31
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.31
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

4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112882836
2-N-[2-(4-methoxyphenoxy)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892411
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
2-N-[(4-methoxyphenyl)methyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890248
4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
CID 112891913
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 18520488
2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883171
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825
4-N-[(4-methoxyphenyl)methyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112892381

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 112883016) is 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCNc1nccc(NCc2ccc(OC)cc2)n1.
What is the InChIKey of 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is HHXGQMDSZVOVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-4-10-17-16-18-11-9-15(20-16)19-12-13-5-7-14(21-2)8-6-13/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 286.38 g/mol, XLogP of 3.31, 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-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112883016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).