1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate

C21H17ClF3N5O2S — CID 142085012

IUPAC1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2ncc[nH]2)NC(c2ncc(F)cc2F)=NC1.Fc1cccc(Cl)c1
InChIInChI=1S/C15H13F2N5O2S.C6H4ClF/c1-24-14(23)9-6-21-13(12-10(17)4-8(16)5-20-12)22-11(9)7-25-15-18-2-3-19-15;7-5-2-1-3-6(8)4-5/h2-5H,6-7H2,1H3,(H,18,19)(H,21,22);1-4H
InChIKeyATNNARZWKVNTQJ-UHFFFAOYSA-N
MW495.91 g/mol
LogP4.13
Rot. Bonds5

About 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate

1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142085012) has the molecular formula C21H17ClF3N5O2S and a molecular weight of 495.91 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142085012
Molecular FormulaC21H17ClF3N5O2S
Molecular Weight495.91 g/mol
Exact Mass495.07
IUPAC Name1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2ncc[nH]2)NC(c2ncc(F)cc2F)=NC1.Fc1cccc(Cl)c1
InChIInChI=1S/C15H13F2N5O2S.C6H4ClF/c1-24-14(23)9-6-21-13(12-10(17)4-8(16)5-20-12)22-11(9)7-25-15-18-2-3-19-15;7-5-2-1-3-6(8)4-5/h2-5H,6-7H2,1H3,(H,18,19)(H,21,22);1-4H
InChIKeyATNNARZWKVNTQJ-UHFFFAOYSA-N
XLogP4.13
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 142085012) is 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CSc2ncc[nH]2)NC(c2ncc(F)cc2F)=NC1.Fc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ATNNARZWKVNTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2S.C6H4ClF/c1-24-14(23)9-6-21-13(12-10(17)4-8(16)5-20-12)22-11(9)7-25-15-18-2-3-19-15;7-5-2-1-3-6(8)4-5/h2-5H,6-7H2,1H3,(H,18,19)(H,21,22);1-4H.
What are the key properties of 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate?
1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 495.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-(1H-imidazol-2-ylsulfanylmethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142085012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).