2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide

C18H20ClN3O5 — CID 5275930

IUPAC2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20ClN3O5/c1-2-10-9-22(18(26)21-16(10)24)15-7-13(23)14(27-15)8-20-17(25)11-5-3-4-6-12(11)19/h3-6,9,13-15,23H,2,7-8H2,1H3,(H,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1
InChIKeyFSMMZAQSVQRTPW-RRFJBIMHSA-N
MW393.83 g/mol
LogP0.83
Rot. Bonds5

About 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide

2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 5275930) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
PubChem CID5275930
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20ClN3O5/c1-2-10-9-22(18(26)21-16(10)24)15-7-13(23)14(27-15)8-20-17(25)11-5-3-4-6-12(11)19/h3-6,9,13-15,23H,2,7-8H2,1H3,(H,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1
InChIKeyFSMMZAQSVQRTPW-RRFJBIMHSA-N
XLogP0.83
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide (CID 5275930) is 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide is CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is FSMMZAQSVQRTPW-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-2-10-9-22(18(26)21-16(10)24)15-7-13(23)14(27-15)8-20-17(25)11-5-3-4-6-12(11)19/h3-6,9,13-15,23H,2,7-8H2,1H3,(H,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1.
What are the key properties of 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide?
2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 393.83 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 5275930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).