4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one

C15H16N6O4 — CID 59035833

IUPAC4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
SMILESO=c1nc(NCn2nnc3ccccc32)ccn1[C@@H]1CO[C@H](CO)O1
InChIInChI=1S/C15H16N6O4/c22-7-14-24-8-13(25-14)20-6-5-12(17-15(20)23)16-9-21-11-4-2-1-3-10(11)18-19-21/h1-6,13-14,22H,7-9H2,(H,16,17,23)/t13-,14-/m0/s1
InChIKeyPVHOKHOXWLFJGC-KBPBESRZSA-N
MW344.33 g/mol
LogP-0.08
Rot. Bonds5

About 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one

4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one (PubChem CID 59035833) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
PubChem CID59035833
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
SMILESO=c1nc(NCn2nnc3ccccc32)ccn1[C@@H]1CO[C@H](CO)O1
InChIInChI=1S/C15H16N6O4/c22-7-14-24-8-13(25-14)20-6-5-12(17-15(20)23)16-9-21-11-4-2-1-3-10(11)18-19-21/h1-6,13-14,22H,7-9H2,(H,16,17,23)/t13-,14-/m0/s1
InChIKeyPVHOKHOXWLFJGC-KBPBESRZSA-N
XLogP-0.08
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078
tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
CID 59035831
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
CID 10779105
4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
CID 100999002
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
CID 159300973
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
6-[(4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-[4-(oxidoamino)phenyl]imidazo[1,2-c]pyrimidin-5-one
CID 142074816

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one?
The IUPAC name of 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one (CID 59035833) is 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one.
What is the SMILES notation for 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one?
The canonical SMILES for 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one is O=c1nc(NCn2nnc3ccccc32)ccn1[C@@H]1CO[C@H](CO)O1.
What is the InChIKey of 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one?
The InChIKey is PVHOKHOXWLFJGC-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16N6O4/c22-7-14-24-8-13(25-14)20-6-5-12(17-15(20)23)16-9-21-11-4-2-1-3-10(11)18-19-21/h1-6,13-14,22H,7-9H2,(H,16,17,23)/t13-,14-/m0/s1.
What are the key properties of 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one?
4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one has a molecular weight of 344.33 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one is sourced from PubChem (CID 59035833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).