(4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide

C14H13BrN4 — CID 893782

IUPAC(4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C14H13BrN4/c1-10-7-11(2)18-14(17-10)19(9-16)8-12-3-5-13(15)6-4-12/h3-7H,8H2,1-2H3
InChIKeyTZGPIRGKXHIWSY-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.34
Rot. Bonds3

About (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide

(4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (PubChem CID 893782) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name(4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
PubChem CID893782
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name(4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C14H13BrN4/c1-10-7-11(2)18-14(17-10)19(9-16)8-12-3-5-13(15)6-4-12/h3-7H,8H2,1-2H3
InChIKeyTZGPIRGKXHIWSY-UHFFFAOYSA-N
XLogP3.34
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2,6-diphenylpyrimidine
CID 817533
5-(4-Bromophenyl)-6-ethylpyrimidine-2,4-diamine
CID 134626
AS1269574
CID 5332859
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 5722265
N-(4,6-Dimethyl-2-pyrimidinyl)-N'-(2-phenylethyl)guanidine
CID 252116
BW 50-322
CID 134623
N4,N4-Dimethyl-6-phenylpyrimidine-2,4-diamine
CID 677167
2-[(4-Bromobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 685202
N-(4-bromobenzyl)-6-methylpyridin-2-amine
CID 975979
2-(7-Bromo-4-methylquinazolin-2-yl)guanidine
CID 9878798
(2-Bromo-4-tert-butyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10498852
(2-Bromo-4-isopropyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-methyl-amine
CID 10616689

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The IUPAC name of (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (CID 893782) is (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.
What is the SMILES notation for (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The canonical SMILES for (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is Cc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1.
What is the InChIKey of (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The InChIKey is TZGPIRGKXHIWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-10-7-11(2)18-14(17-10)19(9-16)8-12-3-5-13(15)6-4-12/h3-7H,8H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
(4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide has a molecular weight of 317.19 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is sourced from PubChem (CID 893782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).