6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

C12H13ClN6O2 — CID 23487536

IUPAC6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-7(2)17-11-10(19(20)21)12(16-6-15-11)18-9-4-3-8(13)5-14-9/h3-7H,1-2H3,(H2,14,15,16,17,18)
InChIKeyUHOITKUEPMEXOT-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.00
Rot. Bonds5

About 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 23487536) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID23487536
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-7(2)17-11-10(19(20)21)12(16-6-15-11)18-9-4-3-8(13)5-14-9/h3-7H,1-2H3,(H2,14,15,16,17,18)
InChIKeyUHOITKUEPMEXOT-UHFFFAOYSA-N
XLogP3.00
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.00
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
N-(5-chloro-2-pyridinyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526793
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22527942
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487935
6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 23487536) is 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is CC(C)Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is UHOITKUEPMEXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c1-7(2)17-11-10(19(20)21)12(16-6-15-11)18-9-4-3-8(13)5-14-9/h3-7H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 308.73 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).