4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine

C10H12ClN3O4 — CID 130268236

IUPAC4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine
SMILESCc1nc(Cl)c([N+](=O)[O-])c(OCC2CCCO2)n1
InChIInChI=1S/C10H12ClN3O4/c1-6-12-9(11)8(14(15)16)10(13-6)18-5-7-3-2-4-17-7/h7H,2-5H2,1H3
InChIKeyMCGCLUNZHVDUOK-UHFFFAOYSA-N
MW273.68 g/mol
LogP1.90
Rot. Bonds4

About 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine

4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine (PubChem CID 130268236) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine
PubChem CID130268236
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Name4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine
SMILESCc1nc(Cl)c([N+](=O)[O-])c(OCC2CCCO2)n1
InChIInChI=1S/C10H12ClN3O4/c1-6-12-9(11)8(14(15)16)10(13-6)18-5-7-3-2-4-17-7/h7H,2-5H2,1H3
InChIKeyMCGCLUNZHVDUOK-UHFFFAOYSA-N
XLogP1.90
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792
3-chloro-4,5-dimethyl-6-(oxolan-2-ylmethoxy)pyridazine
CID 63271996
2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219161
5-nitro-6-(oxolan-2-ylmethoxy)pyridin-2-amine
CID 80859627
3-chloro-4,5-dimethyl-6-(oxan-2-ylmethoxy)pyridazine
CID 63271994
6-chloro-2-(methoxymethyl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 82459109
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
4-chloro-5-methyl-6-(oxan-2-ylmethoxy)pyrimidine
CID 63736573
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62102507
ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate
CID 46942076

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine?
The IUPAC name of 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine (CID 130268236) is 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine is Cc1nc(Cl)c([N+](=O)[O-])c(OCC2CCCO2)n1.
What is the InChIKey of 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine?
The InChIKey is MCGCLUNZHVDUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-6-12-9(11)8(14(15)16)10(13-6)18-5-7-3-2-4-17-7/h7H,2-5H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine?
4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine has a molecular weight of 273.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine is sourced from PubChem (CID 130268236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).