methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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

C35H32ClFN6O5S — CID 137385430

IUPACmethyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(CO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H32ClFN6O5S/c1-47-34(45)30-29(39-32(33-38-12-15-49-33)40-31(30)27-11-4-22(37)16-28(27)36)19-41-13-14-42-24(17-41)18-43(35(42)46)23-5-9-26(10-6-23)48-25-7-2-21(20-44)3-8-25/h2-12,15-16,24,31,44H,13-14,17-20H2,1H3,(H,39,40)/t24-,31-/m0/s1
InChIKeyAFCZIPXRSWGTJG-DLLPINGYSA-N
MW703.20 g/mol
LogP5.36
Rot. Bonds9

About methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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

methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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 (PubChem CID 137385430) has the molecular formula C35H32ClFN6O5S and a molecular weight of 703.20 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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.

Molecular Properties

Compound Namemethyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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
PubChem CID137385430
Molecular FormulaC35H32ClFN6O5S
Molecular Weight703.20 g/mol
Exact Mass702.18
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(CO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H32ClFN6O5S/c1-47-34(45)30-29(39-32(33-38-12-15-49-33)40-31(30)27-11-4-22(37)16-28(27)36)19-41-13-14-42-24(17-41)18-43(35(42)46)23-5-9-26(10-6-23)48-25-7-2-21(20-44)3-8-25/h2-12,15-16,24,31,44H,13-14,17-20H2,1H3,(H,39,40)/t24-,31-/m0/s1
InChIKeyAFCZIPXRSWGTJG-DLLPINGYSA-N
XLogP5.36
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.20
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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?
The IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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 137385430) is methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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.
What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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?
The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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 is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(CO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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?
The InChIKey is AFCZIPXRSWGTJG-DLLPINGYSA-N. The full InChI is InChI=1S/C35H32ClFN6O5S/c1-47-34(45)30-29(39-32(33-38-12-15-49-33)40-31(30)27-11-4-22(37)16-28(27)36)19-41-13-14-42-24(17-41)18-43(35(42)46)23-5-9-26(10-6-23)48-25-7-2-21(20-44)3-8-25/h2-12,15-16,24,31,44H,13-14,17-20H2,1H3,(H,39,40)/t24-,31-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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?
methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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 has a molecular weight of 703.20 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[4-[4-(hydroxymethyl)phenoxy]phenyl]-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 is sourced from PubChem (CID 137385430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).