2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine

C12H12ClN7O3 — CID 86649782

IUPAC2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cncnc2)nc(Cl)nc1N1CCOCC1
InChIInChI=1S/C12H12ClN7O3/c13-12-17-10(16-8-5-14-7-15-6-8)9(20(21)22)11(18-12)19-1-3-23-4-2-19/h5-7H,1-4H2,(H,16,17,18)
InChIKeyJXJKWVTYVCMNKC-UHFFFAOYSA-N
MW337.73 g/mol
LogP1.41
Rot. Bonds4

About 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine

2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine (PubChem CID 86649782) has the molecular formula C12H12ClN7O3 and a molecular weight of 337.73 g/mol. Its IUPAC name is 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine
PubChem CID86649782
Molecular FormulaC12H12ClN7O3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cncnc2)nc(Cl)nc1N1CCOCC1
InChIInChI=1S/C12H12ClN7O3/c13-12-17-10(16-8-5-14-7-15-6-8)9(20(21)22)11(18-12)19-1-3-23-4-2-19/h5-7H,1-4H2,(H,16,17,18)
InChIKeyJXJKWVTYVCMNKC-UHFFFAOYSA-N
XLogP1.41
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine (CID 86649782) is 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cncnc2)nc(Cl)nc1N1CCOCC1.
What is the InChIKey of 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine?
The InChIKey is JXJKWVTYVCMNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7O3/c13-12-17-10(16-8-5-14-7-15-6-8)9(20(21)22)11(18-12)19-1-3-23-4-2-19/h5-7H,1-4H2,(H,16,17,18).
What are the key properties of 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine?
2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine has a molecular weight of 337.73 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-morpholin-4-yl-5-nitro-N-pyrimidin-5-ylpyrimidin-4-amine is sourced from PubChem (CID 86649782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).