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

C17H17ClN6O — CID 59388705

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)nn2C)N=C1N
InChIInChI=1S/C17H17ClN6O/c1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)11-4-10(9-19)5-12(18)6-11/h4-7H,8H2,1-3H3,(H2,20,21)/t17-/m0/s1
InChIKeyAXHNXSUDUOGKNJ-KRWDZBQOSA-N
MW356.82 g/mol
LogP2.00
Rot. Bonds2

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile (PubChem CID 59388705) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
PubChem CID59388705
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)nn2C)N=C1N
InChIInChI=1S/C17H17ClN6O/c1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)11-4-10(9-19)5-12(18)6-11/h4-7H,8H2,1-3H3,(H2,20,21)/t17-/m0/s1
InChIKeyAXHNXSUDUOGKNJ-KRWDZBQOSA-N
XLogP2.00
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile (CID 59388705) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)nn2C)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
The InChIKey is AXHNXSUDUOGKNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)11-4-10(9-19)5-12(18)6-11/h4-7H,8H2,1-3H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile has a molecular weight of 356.82 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 59388705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).