4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile

C15H15BrN4S — CID 100775958

IUPAC4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)c1nc(SCc2ccc(Br)cc2)nc(N)c1C#N
InChIInChI=1S/C15H15BrN4S/c1-9(2)13-12(7-17)14(18)20-15(19-13)21-8-10-3-5-11(16)6-4-10/h3-6,9H,8H2,1-2H3,(H2,18,19,20)
InChIKeyJDKMDQWYVWUHGQ-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.11
Rot. Bonds4

About 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile

4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile (PubChem CID 100775958) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile
PubChem CID100775958
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC Name4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)c1nc(SCc2ccc(Br)cc2)nc(N)c1C#N
InChIInChI=1S/C15H15BrN4S/c1-9(2)13-12(7-17)14(18)20-15(19-13)21-8-10-3-5-11(16)6-4-10/h3-6,9H,8H2,1-2H3,(H2,18,19,20)
InChIKeyJDKMDQWYVWUHGQ-UHFFFAOYSA-N
XLogP4.11
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 100775962
4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 15370313
4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
CID 100775845
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-amino-6-(4-bromophenyl)-4-(4-ethylphenyl)-5-methylpyridine-3-carbonitrile
CID 3341400
3-[(4-bromophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678727
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 100776333
4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 166631857
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
2-amino-4-(4-bromophenyl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622154
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile (CID 100775958) is 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile is CC(C)c1nc(SCc2ccc(Br)cc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile?
The InChIKey is JDKMDQWYVWUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4S/c1-9(2)13-12(7-17)14(18)20-15(19-13)21-8-10-3-5-11(16)6-4-10/h3-6,9H,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile?
4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile has a molecular weight of 363.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 100775958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).