3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile

C17H14BrClN4OS — CID 59388938

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)c(Br)s2)N=C1N
InChIInChI=1S/C17H14BrClN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-12(15(18)25-13)10-3-9(8-20)4-11(19)5-10/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1
InChIKeyDDZFUFVCZARNBR-KRWDZBQOSA-N
MW437.75 g/mol
LogP4.09
Rot. Bonds2

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile (PubChem CID 59388938) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
PubChem CID59388938
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)c(Br)s2)N=C1N
InChIInChI=1S/C17H14BrClN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-12(15(18)25-13)10-3-9(8-20)4-11(19)5-10/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1
InChIKeyDDZFUFVCZARNBR-KRWDZBQOSA-N
XLogP4.09
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile (CID 59388938) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)c(Br)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile?
The InChIKey is DDZFUFVCZARNBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-12(15(18)25-13)10-3-9(8-20)4-11(19)5-10/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile has a molecular weight of 437.75 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 59388938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).