N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide

C22H31N5O6S — CID 4841383

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCCCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O6S/c1-3-5-10-26(18-19(23)27(9-4-2)22(30)24-20(18)28)21(29)16-7-6-8-17(15-16)34(31,32)25-11-13-33-14-12-25/h6-8,15H,3-5,9-14,23H2,1-2H3,(H,24,28,30)
InChIKeyFIZITQJZDHITEO-UHFFFAOYSA-N
MW493.59 g/mol
LogP1.00
Rot. Bonds9

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4841383) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID4841383
Molecular FormulaC22H31N5O6S
Molecular Weight493.59 g/mol
Exact Mass493.20
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCCCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O6S/c1-3-5-10-26(18-19(23)27(9-4-2)22(30)24-20(18)28)21(29)16-7-6-8-17(15-16)34(31,32)25-11-13-33-14-12-25/h6-8,15H,3-5,9-14,23H2,1-2H3,(H,24,28,30)
InChIKeyFIZITQJZDHITEO-UHFFFAOYSA-N
XLogP1.00
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide (CID 4841383) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide is CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is FIZITQJZDHITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S/c1-3-5-10-26(18-19(23)27(9-4-2)22(30)24-20(18)28)21(29)16-7-6-8-17(15-16)34(31,32)25-11-13-33-14-12-25/h6-8,15H,3-5,9-14,23H2,1-2H3,(H,24,28,30).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 493.59 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4841383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).