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

C20H18FIN4OS — CID 59386795

IUPAC3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cc(F)cc(C#N)c2)c(I)s1
InChIInChI=1S/C20H18FIN4OS/c1-4-5-15-18(27)26(3)19(24)25-20(15,2)16-9-14(17(22)28-16)12-6-11(10-23)7-13(21)8-12/h4,6-9,15H,1,5H2,2-3H3,(H2,24,25)/t15-,20-/m0/s1
InChIKeyUPMHQAYFYMYXHC-YWZLYKJASA-N
MW508.36 g/mol
LogP4.22
Rot. Bonds4

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

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile (PubChem CID 59386795) has the molecular formula C20H18FIN4OS and a molecular weight of 508.36 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile
PubChem CID59386795
Molecular FormulaC20H18FIN4OS
Molecular Weight508.36 g/mol
Exact Mass508.02
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cc(F)cc(C#N)c2)c(I)s1
InChIInChI=1S/C20H18FIN4OS/c1-4-5-15-18(27)26(3)19(24)25-20(15,2)16-9-14(17(22)28-16)12-6-11(10-23)7-13(21)8-12/h4,6-9,15H,1,5H2,2-3H3,(H2,24,25)/t15-,20-/m0/s1
InChIKeyUPMHQAYFYMYXHC-YWZLYKJASA-N
XLogP4.22
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile (CID 59386795) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile is C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cc(F)cc(C#N)c2)c(I)s1.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile?
The InChIKey is UPMHQAYFYMYXHC-YWZLYKJASA-N. The full InChI is InChI=1S/C20H18FIN4OS/c1-4-5-15-18(27)26(3)19(24)25-20(15,2)16-9-14(17(22)28-16)12-6-11(10-23)7-13(21)8-12/h4,6-9,15H,1,5H2,2-3H3,(H2,24,25)/t15-,20-/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile?
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile has a molecular weight of 508.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-prop-2-enyl-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59386795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).