4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol

C17H22ClN3O5 — CID 143411587

IUPAC4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol
SMILESCC1CC(CO)OC1n1ccc(N)nc1=O.OC(O)c1ccc(Cl)cc1
InChIInChI=1S/C10H15N3O3.C7H7ClO2/c1-6-4-7(5-14)16-9(6)13-3-2-8(11)12-10(13)15;8-6-3-1-5(2-4-6)7(9)10/h2-3,6-7,9,14H,4-5H2,1H3,(H2,11,12,15);1-4,7,9-10H
InChIKeyKUHCCHGWAFURFR-UHFFFAOYSA-N
MW383.83 g/mol
LogP1.06
Rot. Bonds3

About 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol

4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol (PubChem CID 143411587) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol.

Molecular Properties

Compound Name4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol
PubChem CID143411587
Molecular FormulaC17H22ClN3O5
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Name4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol
SMILESCC1CC(CO)OC1n1ccc(N)nc1=O.OC(O)c1ccc(Cl)cc1
InChIInChI=1S/C10H15N3O3.C7H7ClO2/c1-6-4-7(5-14)16-9(6)13-3-2-8(11)12-10(13)15;8-6-3-1-5(2-4-6)7(9)10/h2-3,6-7,9,14H,4-5H2,1H3,(H2,11,12,15);1-4,7,9-10H
InChIKeyKUHCCHGWAFURFR-UHFFFAOYSA-N
XLogP1.06
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
4-amino-1-[(2S,3S,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 10588718
(5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 143888898
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal
CID 143708479
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-N-(2-oxo-2-propan-2-yloxyethyl)phosphonamidous acid
CID 144606322
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one
CID 53250463
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol?
The IUPAC name of 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol (CID 143411587) is 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol.
What is the SMILES notation for 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol?
The canonical SMILES for 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol is CC1CC(CO)OC1n1ccc(N)nc1=O.OC(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol?
The InChIKey is KUHCCHGWAFURFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.C7H7ClO2/c1-6-4-7(5-14)16-9(6)13-3-2-8(11)12-10(13)15;8-6-3-1-5(2-4-6)7(9)10/h2-3,6-7,9,14H,4-5H2,1H3,(H2,11,12,15);1-4,7,9-10H.
What are the key properties of 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol?
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol has a molecular weight of 383.83 g/mol, XLogP of 1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;(4-chlorophenyl)methanediol is sourced from PubChem (CID 143411587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).