ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C19H16ClF2N3O2 — CID 101228472

IUPACethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ncccc2F)=N[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClF2N3O2/c1-3-27-19(26)15-10(2)24-18(17-14(22)5-4-8-23-17)25-16(15)12-7-6-11(21)9-13(12)20/h4-9,16H,3H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyKUNKHBQPUQEYFO-MRXNPFEDSA-N
MW391.81 g/mol
LogP3.94
Rot. Bonds4

About ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 101228472) has the molecular formula C19H16ClF2N3O2 and a molecular weight of 391.81 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID101228472
Molecular FormulaC19H16ClF2N3O2
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Nameethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ncccc2F)=N[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClF2N3O2/c1-3-27-19(26)15-10(2)24-18(17-14(22)5-4-8-23-17)25-16(15)12-7-6-11(21)9-13(12)20/h4-9,16H,3H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyKUNKHBQPUQEYFO-MRXNPFEDSA-N
XLogP3.94
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 101228472) is ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2ncccc2F)=N[C@@H]1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is KUNKHBQPUQEYFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16ClF2N3O2/c1-3-27-19(26)15-10(2)24-18(17-14(22)5-4-8-23-17)25-16(15)12-7-6-11(21)9-13(12)20/h4-9,16H,3H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 391.81 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 101228472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).