N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide

C17H19N5O3S — CID 135714734

IUPACN-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C17H19N5O3S/c18-14-13(19-15(24)11-6-2-1-3-7-11)16(25)21-17(20-14)26-10-12(23)22-8-4-5-9-22/h1-3,6-7H,4-5,8-10H2,(H,19,24)(H3,18,20,21,25)
InChIKeyKJBLMRAVJYYRBC-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.32
Rot. Bonds5

About N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide

N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide (PubChem CID 135714734) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide
PubChem CID135714734
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C17H19N5O3S/c18-14-13(19-15(24)11-6-2-1-3-7-11)16(25)21-17(20-14)26-10-12(23)22-8-4-5-9-22/h1-3,6-7H,4-5,8-10H2,(H,19,24)(H3,18,20,21,25)
InChIKeyKJBLMRAVJYYRBC-UHFFFAOYSA-N
XLogP1.32
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 73669182
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CID 102273912
CID 102273912
CID 2079722
CID 2079722
CID 2380034
CID 2380034
CID 2467500
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CID 2563502
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CID 2936726
CID 2936726

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide (CID 135714734) is N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide is Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide?
The InChIKey is KJBLMRAVJYYRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c18-14-13(19-15(24)11-6-2-1-3-7-11)16(25)21-17(20-14)26-10-12(23)22-8-4-5-9-22/h1-3,6-7H,4-5,8-10H2,(H,19,24)(H3,18,20,21,25).
What are the key properties of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide has a molecular weight of 373.44 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135714734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).