4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine

C17H22N4 — CID 112882729

IUPAC4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nccc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C17H22N4/c1-4-11-18-17-19-12-10-16(20-17)21(14(2)3)13-15-8-6-5-7-9-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,18,19,20)
InChIKeyXFMDULZKKCTBRT-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.49
Rot. Bonds7

About 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine

4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112882729) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112882729
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nccc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C17H22N4/c1-4-11-18-17-19-12-10-16(20-17)21(14(2)3)13-15-8-6-5-7-9-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,18,19,20)
InChIKeyXFMDULZKKCTBRT-UHFFFAOYSA-N
XLogP3.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-N-benzyl-6-methyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907957
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893856
4-N-benzyl-4-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893329
4-N-benzyl-2-N-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900009
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891807
4-N-benzyl-2-N-(2-chlorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900027
N-benzyl-2-chloro-N-propan-2-ylpyrimidin-4-amine
CID 55065278
2-N,4-N-dibenzyl-2-N-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891002
4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112900070
2-[benzyl(propan-2-yl)amino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109296184
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
4-N-benzyl-2-N-tert-butyl-4-N-phenylpyrimidine-2,4-diamine
CID 112899834

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 112882729) is 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nccc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is XFMDULZKKCTBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-4-11-18-17-19-12-10-16(20-17)21(14(2)3)13-15-8-6-5-7-9-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,18,19,20).
What are the key properties of 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine?
4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 282.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).