4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

C13H15ClN6O2 — CID 23478729

IUPAC4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O2/c1-13(2,3)19-12-10(20(21)22)11(16-7-17-12)18-9-5-4-8(14)6-15-9/h4-7H,1-3H3,(H2,15,16,17,18,19)
InChIKeyVKTBGIPQRKWOQB-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.39
Rot. Bonds4

About 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478729) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478729
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O2/c1-13(2,3)19-12-10(20(21)22)11(16-7-17-12)18-9-5-4-8(14)6-15-9/h4-7H,1-3H3,(H2,15,16,17,18,19)
InChIKeyVKTBGIPQRKWOQB-UHFFFAOYSA-N
XLogP3.39
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.39
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

6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487536
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487935
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-tert-butyl-6-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478636
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22527942
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 23478729) is 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is CC(C)(C)Nc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VKTBGIPQRKWOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c1-13(2,3)19-12-10(20(21)22)11(16-7-17-12)18-9-5-4-8(14)6-15-9/h4-7H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 322.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).