1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea

C20H22N4O4S — CID 157113726

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea
SMILESCC(=O)Cc1ccnc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H22N4O4S/c1-12(25)10-15-8-9-21-20(22-15)29(27,28)24-19(26)23-18-16-6-2-4-13(16)11-14-5-3-7-17(14)18/h8-9,11H,2-7,10H2,1H3,(H2,23,24,26)
InChIKeyFLBDMZXAPYRBQN-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.10
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea (PubChem CID 157113726) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea
PubChem CID157113726
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea
SMILESCC(=O)Cc1ccnc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H22N4O4S/c1-12(25)10-15-8-9-21-20(22-15)29(27,28)24-19(26)23-18-16-6-2-4-13(16)11-14-5-3-7-17(14)18/h8-9,11H,2-7,10H2,1H3,(H2,23,24,26)
InChIKeyFLBDMZXAPYRBQN-UHFFFAOYSA-N
XLogP2.10
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-methylpyrimidine-4-carboxamide
CID 137403439
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
CID 137403435
CID 175753214
CID 175753214
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
CID 137403388
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethylpyrimidine-5-carboxamide
CID 137404276
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpyrimidin-2-yl)sulfonylacetamide
CID 160586912
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(6-methylpyrazin-2-yl)sulfonylurea
CID 137404473
6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyridazine-3-carboxamide
CID 137403461
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-methylpyridazine-4-carboxamide
CID 137404021
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
1-(5-aminopyrazin-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076531

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea (CID 157113726) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea is CC(=O)Cc1ccnc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea?
The InChIKey is FLBDMZXAPYRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-12(25)10-15-8-9-21-20(22-15)29(27,28)24-19(26)23-18-16-6-2-4-13(16)11-14-5-3-7-17(14)18/h8-9,11H,2-7,10H2,1H3,(H2,23,24,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea has a molecular weight of 414.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea is sourced from PubChem (CID 157113726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).