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

C21H29N5O6S — CID 4848554

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O6S/c1-3-9-26-18(22)17(19(27)23-21(26)29)25(12-13-32-2)20(28)15-7-6-8-16(14-15)33(30,31)24-10-4-5-11-24/h6-8,14H,3-5,9-13,22H2,1-2H3,(H,23,27,29)
InChIKeyDQMMZKSLQVTBDN-UHFFFAOYSA-N
MW479.56 g/mol
LogP0.61
Rot. Bonds9

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

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4848554) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4848554
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O6S/c1-3-9-26-18(22)17(19(27)23-21(26)29)25(12-13-32-2)20(28)15-7-6-8-16(14-15)33(30,31)24-10-4-5-11-24/h6-8,14H,3-5,9-13,22H2,1-2H3,(H,23,27,29)
InChIKeyDQMMZKSLQVTBDN-UHFFFAOYSA-N
XLogP0.61
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 26186064
N-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 55542670
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16550117
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(cyclopropylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55360059
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 24687685
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-methylpropyl)benzamide
CID 30826009
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 16550098
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2,5-dichloro-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 39773263
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-yl)-N-(2-methoxyethyl)acetamide
CID 8583535
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1,3-bis(2-methoxyethyl)thiourea
CID 9095201
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 40925211

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 4848554) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide is CCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DQMMZKSLQVTBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-3-9-26-18(22)17(19(27)23-21(26)29)25(12-13-32-2)20(28)15-7-6-8-16(14-15)33(30,31)24-10-4-5-11-24/h6-8,14H,3-5,9-13,22H2,1-2H3,(H,23,27,29).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 479.56 g/mol, XLogP of 0.61, 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-(2-methoxyethyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4848554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).