(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide

C17H16ClFN4OS — CID 24804624

IUPAC(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCCNC(=O)C1=C(C)NC(c2cncs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C17H16ClFN4OS/c1-3-21-17(24)14-9(2)22-16(13-7-20-8-25-13)23-15(14)11-5-4-10(19)6-12(11)18/h4-8,15H,3H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyFCGAAMQSVZBDOK-HNNXBMFYSA-N
MW378.86 g/mol
LogP3.44
Rot. Bonds4

About (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide

(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 24804624) has the molecular formula C17H16ClFN4OS and a molecular weight of 378.86 g/mol. Its IUPAC name is (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID24804624
Molecular FormulaC17H16ClFN4OS
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCCNC(=O)C1=C(C)NC(c2cncs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C17H16ClFN4OS/c1-3-21-17(24)14-9(2)22-16(13-7-20-8-25-13)23-15(14)11-5-4-10(19)6-12(11)18/h4-8,15H,3H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyFCGAAMQSVZBDOK-HNNXBMFYSA-N
XLogP3.44
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 24804624) is (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide is CCNC(=O)C1=C(C)NC(c2cncs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is FCGAAMQSVZBDOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClFN4OS/c1-3-21-17(24)14-9(2)22-16(13-7-20-8-25-13)23-15(14)11-5-4-10(19)6-12(11)18/h4-8,15H,3H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24804624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).