4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide

C19H24N4O5 — CID 70891082

IUPAC4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide
SMILESNCc1ccc(C(=O)NCCc2cn([C@H]3CC[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H24N4O5/c20-9-12-1-3-13(4-2-12)17(25)21-8-7-14-10-23(19(27)22-18(14)26)16-6-5-15(11-24)28-16/h1-4,10,15-16,24H,5-9,11,20H2,(H,21,25)(H,22,26,27)/t15-,16+/m0/s1
InChIKeyFADATKBPCWLUJP-JKSUJKDBSA-N
MW388.42 g/mol
LogP-0.36
Rot. Bonds7

About 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide

4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide (PubChem CID 70891082) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide
PubChem CID70891082
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide
SMILESNCc1ccc(C(=O)NCCc2cn([C@H]3CC[C@@H](CO)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H24N4O5/c20-9-12-1-3-13(4-2-12)17(25)21-8-7-14-10-23(19(27)22-18(14)26)16-6-5-15(11-24)28-16/h1-4,10,15-16,24H,5-9,11,20H2,(H,21,25)(H,22,26,27)/t15-,16+/m0/s1
InChIKeyFADATKBPCWLUJP-JKSUJKDBSA-N
XLogP-0.36
TPSA139.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-N-[[4-[2-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]ethylcarbamoyl]phenyl]methyl]-4-methylbenzamide
CID 89285270
[[(2S,5R)-5-[5-(4-aminobut-2-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[5-[4-[[4-(aminomethyl)benzoyl]amino]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[[(2S,5R)-5-[2,4-dioxo-5-[4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]but-2-ynyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;molecular hydrogen
CID 159486395
5-(1,3-dioxolan-2-yl)-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70925341
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 169201537
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2H-triazole
CID 67930071
4-fluoro-N-[3-[3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propyl]benzamide
CID 71088843
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione;methanol
CID 178033550
methanol;methyl 2-[1-[5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetate
CID 169201569
5-(bromomethyl)-1-[(2R,5R)-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 89276023
N-[1-[(2R,5S)-5-(aminomethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]formamide
CID 121487471
4-ethyl-N-[5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10193746
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 57058563

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide (CID 70891082) is 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide is NCc1ccc(C(=O)NCCc2cn([C@H]3CC[C@@H](CO)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide?
The InChIKey is FADATKBPCWLUJP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24N4O5/c20-9-12-1-3-13(4-2-12)17(25)21-8-7-14-10-23(19(27)22-18(14)26)16-6-5-15(11-24)28-16/h1-4,10,15-16,24H,5-9,11,20H2,(H,21,25)(H,22,26,27)/t15-,16+/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide?
4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide has a molecular weight of 388.42 g/mol, XLogP of -0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 70891082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).