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

C19H17FN4O — CID 11709793

IUPAC5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N
InChIInChI=1S/C19H17FN4O/c1-19(10-17(25)24(2)18(22)23-19)15-5-3-4-12(9-15)13-6-7-16(20)14(8-13)11-21/h3-9H,10H2,1-2H3,(H2,22,23)/t19-/m0/s1
InChIKeyPAUNHJAXXDGXIN-IBGZPJMESA-N
MW336.37 g/mol
LogP2.76
Rot. Bonds2

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

5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 11709793) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile
PubChem CID11709793
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N
InChIInChI=1S/C19H17FN4O/c1-19(10-17(25)24(2)18(22)23-19)15-5-3-4-12(9-15)13-6-7-16(20)14(8-13)11-21/h3-9H,10H2,1-2H3,(H2,22,23)/t19-/m0/s1
InChIKeyPAUNHJAXXDGXIN-IBGZPJMESA-N
XLogP2.76
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile (CID 11709793) is 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.
What is the InChIKey of 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is PAUNHJAXXDGXIN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17FN4O/c1-19(10-17(25)24(2)18(22)23-19)15-5-3-4-12(9-15)13-6-7-16(20)14(8-13)11-21/h3-9H,10H2,1-2H3,(H2,22,23)/t19-/m0/s1.
What are the key properties of 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile?
5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 336.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 11709793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).