1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

C19H31N5O5S — CID 47034995

IUPAC1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C19H31N5O5S/c1-21-14-16(18(26)22(2)19(21)27)30(28,29)24-12-6-15(7-13-24)17(25)20-8-5-11-23-9-3-4-10-23/h14-15H,3-13H2,1-2H3,(H,20,25)
InChIKeySPRNOPRCSAISHN-UHFFFAOYSA-N
MW441.55 g/mol
LogP-0.91
Rot. Bonds7

About 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 47034995) has the molecular formula C19H31N5O5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID47034995
Molecular FormulaC19H31N5O5S
Molecular Weight441.55 g/mol
Exact Mass441.20
IUPAC Name1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C19H31N5O5S/c1-21-14-16(18(26)22(2)19(21)27)30(28,29)24-12-6-15(7-13-24)17(25)20-8-5-11-23-9-3-4-10-23/h14-15H,3-13H2,1-2H3,(H,20,25)
InChIKeySPRNOPRCSAISHN-UHFFFAOYSA-N
XLogP-0.91
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (CID 47034995) is 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is Cn1cc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is SPRNOPRCSAISHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O5S/c1-21-14-16(18(26)22(2)19(21)27)30(28,29)24-12-6-15(7-13-24)17(25)20-8-5-11-23-9-3-4-10-23/h14-15H,3-13H2,1-2H3,(H,20,25).
What are the key properties of 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 441.55 g/mol, XLogP of -0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 47034995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).