2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine

C6H7ClN3O5P — CID 3055776

IUPAC2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine
SMILESCOP(=O)(OC)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN3O5P/c1-14-16(13,15-2)5-4(10(11)12)3-8-6(7)9-5/h3H,1-2H3
InChIKeyRZDXNCKJLPTSJA-UHFFFAOYSA-N
MW267.56 g/mol
LogP1.15
Rot. Bonds4

About 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine

2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine (PubChem CID 3055776) has the molecular formula C6H7ClN3O5P and a molecular weight of 267.56 g/mol. Its IUPAC name is 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine
PubChem CID3055776
Molecular FormulaC6H7ClN3O5P
Molecular Weight267.56 g/mol
Exact Mass266.98
IUPAC Name2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine
SMILESCOP(=O)(OC)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN3O5P/c1-14-16(13,15-2)5-4(10(11)12)3-8-6(7)9-5/h3H,1-2H3
InChIKeyRZDXNCKJLPTSJA-UHFFFAOYSA-N
XLogP1.15
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.56
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine (CID 3055776) is 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine is COP(=O)(OC)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine?
The InChIKey is RZDXNCKJLPTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN3O5P/c1-14-16(13,15-2)5-4(10(11)12)3-8-6(7)9-5/h3H,1-2H3.
What are the key properties of 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine?
2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine has a molecular weight of 267.56 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dimethoxyphosphoryl-5-nitropyrimidine is sourced from PubChem (CID 3055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).