4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C14H15Cl2N5O2 — CID 23478645

IUPAC4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15Cl2N5O2/c1-14(2,3)20-13-11(21(22)23)12(17-7-18-13)19-8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H2,17,18,19,20)
InChIKeyKMRAEJPLHVZUBC-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.65
Rot. Bonds4

About 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478645) has the molecular formula C14H15Cl2N5O2 and a molecular weight of 356.21 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478645
Molecular FormulaC14H15Cl2N5O2
Molecular Weight356.21 g/mol
Exact Mass355.06
IUPAC Name4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15Cl2N5O2/c1-14(2,3)20-13-11(21(22)23)12(17-7-18-13)19-8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H2,17,18,19,20)
InChIKeyKMRAEJPLHVZUBC-UHFFFAOYSA-N
XLogP4.65
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.65
H-Bond Donors ≤ 52
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

4-N-tert-butyl-6-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478636
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23478645) is 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is CC(C)(C)Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KMRAEJPLHVZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O2/c1-14(2,3)20-13-11(21(22)23)12(17-7-18-13)19-8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 356.21 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).