(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C19H18ClN3O4S — CID 162838558

IUPAC(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1
InChIInChI=1S/C19H18ClN3O4S/c1-12-2-6-14(7-3-12)23-18(24)17-16(21-19(23)25)10-11-22(17)28(26,27)15-8-4-13(20)5-9-15/h2-9,16-17H,10-11H2,1H3,(H,21,25)/t16-,17-/m1/s1
InChIKeyMBZHDLIRPSKLQX-IAGOWNOFSA-N
MW419.89 g/mol
LogP2.54
Rot. Bonds3

About (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 162838558) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID162838558
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1
InChIInChI=1S/C19H18ClN3O4S/c1-12-2-6-14(7-3-12)23-18(24)17-16(21-19(23)25)10-11-22(17)28(26,27)15-8-4-13(20)5-9-15/h2-9,16-17H,10-11H2,1H3,(H,21,25)/t16-,17-/m1/s1
InChIKeyMBZHDLIRPSKLQX-IAGOWNOFSA-N
XLogP2.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

(4aS,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156584
5-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73134822
(4aS,7aS)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163053503
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496
3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133539
3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452126
3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73135294
(4aS,7aR)-3-(4-propan-2-ylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156610
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156587
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 162838558) is (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1.
What is the InChIKey of (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MBZHDLIRPSKLQX-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-12-2-6-14(7-3-12)23-18(24)17-16(21-19(23)25)10-11-22(17)28(26,27)15-8-4-13(20)5-9-15/h2-9,16-17H,10-11H2,1H3,(H,21,25)/t16-,17-/m1/s1.
What are the key properties of (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 419.89 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162838558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).