N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide

C18H22N4O4 — CID 129207253

IUPACN-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide
SMILESCCO[C@H](CNC(=O)c1cncnc1)[C@@H](O)CNC(=O)c1ccccc1
InChIInChI=1S/C18H22N4O4/c1-2-26-16(11-22-18(25)14-8-19-12-20-9-14)15(23)10-21-17(24)13-6-4-3-5-7-13/h3-9,12,15-16,23H,2,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16+/m0/s1
InChIKeyUXXQPZKZIXXMCH-JKSUJKDBSA-N
MW358.40 g/mol
LogP0.40
Rot. Bonds9

About N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide

N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide (PubChem CID 129207253) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide
PubChem CID129207253
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide
SMILESCCO[C@H](CNC(=O)c1cncnc1)[C@@H](O)CNC(=O)c1ccccc1
InChIInChI=1S/C18H22N4O4/c1-2-26-16(11-22-18(25)14-8-19-12-20-9-14)15(23)10-21-17(24)13-6-4-3-5-7-13/h3-9,12,15-16,23H,2,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16+/m0/s1
InChIKeyUXXQPZKZIXXMCH-JKSUJKDBSA-N
XLogP0.40
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide
CID 129206725
N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-2-(dimethylamino)benzamide
CID 129207042
N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-2,4-dichlorobenzamide
CID 129206716
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
N-(2-hydroxy-4-methylpentyl)pyrimidine-5-carboxamide
CID 104629610
methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate
CID 103493215
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]pyridine-3-carboxamide
CID 96538610
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
4-hydroxy-N-[2-hydroxy-4-[(4-hydroxybenzoyl)amino]-3-(1-hydroxyethoxy)butyl]benzamide
CID 134466770

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide (CID 129207253) is N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide is CCO[C@H](CNC(=O)c1cncnc1)[C@@H](O)CNC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide?
The InChIKey is UXXQPZKZIXXMCH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-26-16(11-22-18(25)14-8-19-12-20-9-14)15(23)10-21-17(24)13-6-4-3-5-7-13/h3-9,12,15-16,23H,2,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16+/m0/s1.
What are the key properties of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide?
N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 129207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).