(4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C22H21ClFN5O4S — CID 118354399

IUPAC(4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C(CN2CCN3C(=O)COCC3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C22H21ClFN5O4S/c23-15-7-12(24)1-2-14(15)19-18(22(31)32)16(26-20(27-19)21-25-3-6-34-21)9-28-4-5-29-13(8-28)10-33-11-17(29)30/h1-3,6-7,13,19H,4-5,8-11H2,(H,26,27)(H,31,32)/t13?,19-/m0/s1
InChIKeyZFSQOXZETAHZHP-YFKXAPIDSA-N
MW505.96 g/mol
LogP1.91
Rot. Bonds5

About (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

(4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 118354399) has the molecular formula C22H21ClFN5O4S and a molecular weight of 505.96 g/mol. Its IUPAC name is (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID118354399
Molecular FormulaC22H21ClFN5O4S
Molecular Weight505.96 g/mol
Exact Mass505.10
IUPAC Name(4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C(CN2CCN3C(=O)COCC3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C22H21ClFN5O4S/c23-15-7-12(24)1-2-14(15)19-18(22(31)32)16(26-20(27-19)21-25-3-6-34-21)9-28-4-5-29-13(8-28)10-33-11-17(29)30/h1-3,6-7,13,19H,4-5,8-11H2,(H,26,27)(H,31,32)/t13?,19-/m0/s1
InChIKeyZFSQOXZETAHZHP-YFKXAPIDSA-N
XLogP1.91
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-oxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-2-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 118354109
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3,3-dimethylbutanoic acid
CID 123375548
2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
CID 155089943
3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 123211512
4-(2,4-dichlorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 122513774
1-[[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid
CID 123968389
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylbutanoic acid
CID 123213341
4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid;sulfuric acid
CID 175756202
3-[2-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-oxazol-4-yl]propanoic acid
CID 138583196
4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]benzoic acid
CID 137385286
4-[3-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]prop-1-ynyl]-3-fluorobenzoic acid
CID 137385244
methyl (4R)-6-[[(8aS)-2-(4-acetyl-2-fluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138582496

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 118354399) is (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is O=C(O)C1=C(CN2CCN3C(=O)COCC3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is ZFSQOXZETAHZHP-YFKXAPIDSA-N. The full InChI is InChI=1S/C22H21ClFN5O4S/c23-15-7-12(24)1-2-14(15)19-18(22(31)32)16(26-20(27-19)21-25-3-6-34-21)9-28-4-5-29-13(8-28)10-33-11-17(29)30/h1-3,6-7,13,19H,4-5,8-11H2,(H,26,27)(H,31,32)/t13?,19-/m0/s1.
What are the key properties of (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
(4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 505.96 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-4-fluorophenyl)-6-[(4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 118354399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).