N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H14ClFN6O2S — CID 24760160

IUPACN-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nc(=O)n(-c2ccc(-n3cnc(CNC(=O)c4ccc(Cl)s4)c3)cc2)cc1F
InChIInChI=1S/C19H14ClFN6O2S/c20-16-6-5-15(30-16)18(28)23-7-11-8-26(10-24-11)12-1-3-13(4-2-12)27-9-14(21)17(22)25-19(27)29/h1-6,8-10H,7H2,(H,23,28)(H2,22,25,29)
InChIKeySKRRPPVCAKGBBN-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.78
Rot. Bonds5

About N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 24760160) has the molecular formula C19H14ClFN6O2S and a molecular weight of 444.88 g/mol. Its IUPAC name is N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID24760160
Molecular FormulaC19H14ClFN6O2S
Molecular Weight444.88 g/mol
Exact Mass444.06
IUPAC NameN-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nc(=O)n(-c2ccc(-n3cnc(CNC(=O)c4ccc(Cl)s4)c3)cc2)cc1F
InChIInChI=1S/C19H14ClFN6O2S/c20-16-6-5-15(30-16)18(28)23-7-11-8-26(10-24-11)12-1-3-13(4-2-12)27-9-14(21)17(22)25-19(27)29/h1-6,8-10H,7H2,(H,23,28)(H2,22,25,29)
InChIKeySKRRPPVCAKGBBN-UHFFFAOYSA-N
XLogP2.78
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 24760160) is N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is Nc1nc(=O)n(-c2ccc(-n3cnc(CNC(=O)c4ccc(Cl)s4)c3)cc2)cc1F.
What is the InChIKey of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is SKRRPPVCAKGBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O2S/c20-16-6-5-15(30-16)18(28)23-7-11-8-26(10-24-11)12-1-3-13(4-2-12)27-9-14(21)17(22)25-19(27)29/h1-6,8-10H,7H2,(H,23,28)(H2,22,25,29).
What are the key properties of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 24760160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).