2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

C14H15BrN4 — CID 112882621

IUPAC2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C14H15BrN4/c1-3-7-16-13-6-8-17-14(19-13)18-12-5-4-11(15)9-10(12)2/h3-6,8-9H,1,7H2,2H3,(H2,16,17,18,19)
InChIKeyODJDEZLFOJJKAH-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.89
Rot. Bonds5

About 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112882621) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112882621
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C14H15BrN4/c1-3-7-16-13-6-8-17-14(19-13)18-12-5-4-11(15)9-10(12)2/h3-6,8-9H,1,7H2,2H3,(H2,16,17,18,19)
InChIKeyODJDEZLFOJJKAH-UHFFFAOYSA-N
XLogP3.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900415
2-N-(4-bromo-2-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890373
4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867800
4-N-(4-bromo-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 84506008
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882632
4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906391
4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899421
4-N-(5-bromo-2-methylphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80789152
4-N-(2,4-dimethylphenyl)-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112854964
2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882580
5-(4-bromo-2-methylanilino)-N-prop-2-enylpyrazine-2-carboxamide
CID 109272110
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112882621) is 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1ccnc(Nc2ccc(Br)cc2C)n1.
What is the InChIKey of 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is ODJDEZLFOJJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-3-7-16-13-6-8-17-14(19-13)18-12-5-4-11(15)9-10(12)2/h3-6,8-9H,1,7H2,2H3,(H2,16,17,18,19).
What are the key properties of 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 319.21 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).