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

C24H21FN4O2S — CID 59387000

IUPAC3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
SMILESCOc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc1
InChIInChI=1S/C24H21FN4O2S/c1-24(20-11-17(13-32-20)16-8-14(12-26)9-18(25)10-16)21(22(30)29(2)23(27)28-24)15-4-6-19(31-3)7-5-15/h4-11,13,21H,1-3H3,(H2,27,28)/t21-,24-/m1/s1
InChIKeyUSNRSEKVMSFANM-ZJSXRUAMSA-N
MW448.52 g/mol
LogP4.22
Rot. Bonds4

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

3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (PubChem CID 59387000) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
PubChem CID59387000
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
SMILESCOc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc1
InChIInChI=1S/C24H21FN4O2S/c1-24(20-11-17(13-32-20)16-8-14(12-26)9-18(25)10-16)21(22(30)29(2)23(27)28-24)15-4-6-19(31-3)7-5-15/h4-11,13,21H,1-3H3,(H2,27,28)/t21-,24-/m1/s1
InChIKeyUSNRSEKVMSFANM-ZJSXRUAMSA-N
XLogP4.22
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (CID 59387000) is 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is COc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc1.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The InChIKey is USNRSEKVMSFANM-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-24(20-11-17(13-32-20)16-8-14(12-26)9-18(25)10-16)21(22(30)29(2)23(27)28-24)15-4-6-19(31-3)7-5-15/h4-11,13,21H,1-3H3,(H2,27,28)/t21-,24-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile has a molecular weight of 448.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).