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

C19H19N3O4S — CID 11884496

IUPAC(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C19H19N3O4S/c1-13-7-9-15(10-8-13)27(25,26)21-12-11-16-17(21)18(23)22(19(24)20-16)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyKSRCERSERPFBSG-SJORKVTESA-N
MW385.45 g/mol
LogP1.88
Rot. Bonds3

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

(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11884496) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11884496
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C19H19N3O4S/c1-13-7-9-15(10-8-13)27(25,26)21-12-11-16-17(21)18(23)22(19(24)20-16)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyKSRCERSERPFBSG-SJORKVTESA-N
XLogP1.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11884496) is (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KSRCERSERPFBSG-SJORKVTESA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13-7-9-15(10-8-13)27(25,26)21-12-11-16-17(21)18(23)22(19(24)20-16)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 385.45 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11884496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).