2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

C16H22N4O — CID 112911702

IUPAC2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H22N4O/c1-13-11-15(17-9-6-10-21-2)20-16(19-13)18-12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H2,17,18,19,20)
InChIKeyRFRBHMSVUFEAGA-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.85
Rot. Bonds8

About 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112911702) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112911702
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H22N4O/c1-13-11-15(17-9-6-10-21-2)20-16(19-13)18-12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H2,17,18,19,20)
InChIKeyRFRBHMSVUFEAGA-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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-(3-methoxypropyl)-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911933
4-N-(2-methoxyethyl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911380
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
4-N-(3-methoxypropyl)-6-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112911706
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911945
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112918090
4-N-(2-methoxyethyl)-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112911345
6-methyl-4-N-(2-phenylethyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920056
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
4-N-benzyl-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112915511
6-N-(3-methoxypropyl)-2-methyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112869661
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (CID 112911702) is 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is COCCCNc1cc(C)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is RFRBHMSVUFEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13-11-15(17-9-6-10-21-2)20-16(19-13)18-12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 286.38 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).