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

C17H14BrFN4OS — CID 59387203

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(Br)c(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C17H14BrFN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-11(18)15(25-13)9-3-4-12(19)10(5-9)8-20/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1
InChIKeyRSMCFPWXEZQRRP-KRWDZBQOSA-N
MW421.30 g/mol
LogP3.58
Rot. Bonds2

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

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile (PubChem CID 59387203) has the molecular formula C17H14BrFN4OS and a molecular weight of 421.30 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile
PubChem CID59387203
Molecular FormulaC17H14BrFN4OS
Molecular Weight421.30 g/mol
Exact Mass420.01
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(Br)c(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C17H14BrFN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-11(18)15(25-13)9-3-4-12(19)10(5-9)8-20/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1
InChIKeyRSMCFPWXEZQRRP-KRWDZBQOSA-N
XLogP3.58
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
CID 59388050
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile
CID 59388080
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 59388556
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
CID 59388938
5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 70132886
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile
CID 59387072
(6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387896
(6S)-2-amino-6-[2-fluoro-5-(4-methylphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 67966792
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
CID 158830010
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
CID 145461297
(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387253

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile (CID 59387203) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2cc(Br)c(-c3ccc(F)c(C#N)c3)s2)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile?
The InChIKey is RSMCFPWXEZQRRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14BrFN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-11(18)15(25-13)9-3-4-12(19)10(5-9)8-20/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile has a molecular weight of 421.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59387203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).