4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile

C14H13BrN4O2S — CID 17430175

IUPAC4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(Br)c(CSc2ncc(C#N)c(N)n2)cc1OC
InChIInChI=1S/C14H13BrN4O2S/c1-20-11-3-8(10(15)4-12(11)21-2)7-22-14-18-6-9(5-16)13(17)19-14/h3-4,6H,7H2,1-2H3,(H2,17,18,19)
InChIKeyYGIMJBBOPBDVOV-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.00
Rot. Bonds5

About 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile

4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 17430175) has the molecular formula C14H13BrN4O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID17430175
Molecular FormulaC14H13BrN4O2S
Molecular Weight381.26 g/mol
Exact Mass379.99
IUPAC Name4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(Br)c(CSc2ncc(C#N)c(N)n2)cc1OC
InChIInChI=1S/C14H13BrN4O2S/c1-20-11-3-8(10(15)4-12(11)21-2)7-22-14-18-6-9(5-16)13(17)19-14/h3-4,6H,7H2,1-2H3,(H2,17,18,19)
InChIKeyYGIMJBBOPBDVOV-UHFFFAOYSA-N
XLogP3.00
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
4-amino-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 40756788
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8809313
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
CID 130650777
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 84593512
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 78909887
methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
CID 43022442
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
CID 84812805
4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile
CID 154774948

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile (CID 17430175) is 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile is COc1cc(Br)c(CSc2ncc(C#N)c(N)n2)cc1OC.
What is the InChIKey of 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is YGIMJBBOPBDVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S/c1-20-11-3-8(10(15)4-12(11)21-2)7-22-14-18-6-9(5-16)13(17)19-14/h3-4,6H,7H2,1-2H3,(H2,17,18,19).
What are the key properties of 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 381.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 17430175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).