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

C18H15ClF3N3O2 — CID 142186982

IUPAC1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1.Fc1cccc(Cl)c1
InChIInChI=1S/C12H11F2N3O2.C6H4ClF/c1-6-8(12(18)19-2)5-16-11(17-6)10-9(14)3-7(13)4-15-10;7-5-2-1-3-6(8)4-5/h3-4H,5H2,1-2H3,(H,16,17);1-4H
InChIKeyNHTHIOGCFFJXQN-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.64
Rot. Bonds2

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

1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142186982) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142186982
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1.Fc1cccc(Cl)c1
InChIInChI=1S/C12H11F2N3O2.C6H4ClF/c1-6-8(12(18)19-2)5-16-11(17-6)10-9(14)3-7(13)4-15-10;7-5-2-1-3-6(8)4-5/h3-4H,5H2,1-2H3,(H,16,17);1-4H
InChIKeyNHTHIOGCFFJXQN-UHFFFAOYSA-N
XLogP3.64
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 142186982) is 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)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-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NHTHIOGCFFJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2.C6H4ClF/c1-6-8(12(18)19-2)5-16-11(17-6)10-9(14)3-7(13)4-15-10;7-5-2-1-3-6(8)4-5/h3-4H,5H2,1-2H3,(H,16,17);1-4H.
What are the key properties of 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 397.78 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142186982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).