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

C17H14FIN4OS — CID 25002892

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile
SMILESC[C@]1(CC(=O)N(C(=N1)N)C)C2=CC(=C(S2)I)C3=CC(=C(C=C3)F)C#N
InChIInChI=1S/C17H14FIN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-11(15(19)25-13)9-3-4-12(18)10(5-9)8-20/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1
InChIKeyFDVLZXWWAANVJS-KRWDZBQOSA-N
MW468.30 g/mol
LogP2.30
Rot. Bonds2

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

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 25002892) has the molecular formula C17H14FIN4OS and a molecular weight of 468.30 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile
PubChem CID25002892
Molecular FormulaC17H14FIN4OS
Molecular Weight468.30 g/mol
Exact Mass467.99
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile
SMILESC[C@]1(CC(=O)N(C(=N1)N)C)C2=CC(=C(S2)I)C3=CC(=C(C=C3)F)C#N
InChIInChI=1S/C17H14FIN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-11(15(19)25-13)9-3-4-12(18)10(5-9)8-20/h3-6H,7H2,1-2H3,(H2,21,22)/t17-/m0/s1
InChIKeyFDVLZXWWAANVJS-KRWDZBQOSA-N
XLogP2.30
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity637

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-{5-[(2e,4s)-2-Imino-1,4-Dimethyl-6-Oxohexahydropyrimidin-4-Yl]thiophen-3-Yl}benzonitrile
CID 11631207
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59262455
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
US10246429, Example 220
CID 126557118
US10870635, Example 85
CID 122647716
(6S)-2-amino-3,6-dimethyl-6-(4-phenylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59386913
(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11681549
5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
CID 15947581
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-2-ylimidazol-4-one
CID 15949920
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 15949921
5-[5-(3-Amino-2,5-dimethyl-1-oxo-2,4-benzodiazepin-5-yl)thiophen-2-yl]-2-fluorobenzonitrile
CID 16058740
2-amino-6-[2-fluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448500

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile (CID 25002892) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile is C[C@]1(CC(=O)N(C(=N1)N)C)C2=CC(=C(S2)I)C3=CC(=C(C=C3)F)C#N.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is FDVLZXWWAANVJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14FIN4OS/c1-17(7-14(24)23(2)16(21)22-17)13-6-11(15(19)25-13)9-3-4-12(18)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]-2-iodothiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 468.30 g/mol, XLogP of 2.30, 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]-2-iodothiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 25002892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).