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

C18H25N5O2 — CID 23478375

IUPAC4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(NC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N5O2/c1-5-6-7-13-8-10-14(11-9-13)21-16-15(23(24)25)17(20-12-19-16)22-18(2,3)4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22)
InChIKeyOYUDAXFRZBEQLX-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.68
Rot. Bonds7

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

4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478375) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478375
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(NC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N5O2/c1-5-6-7-13-8-10-14(11-9-13)21-16-15(23(24)25)17(20-12-19-16)22-18(2,3)4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22)
InChIKeyOYUDAXFRZBEQLX-UHFFFAOYSA-N
XLogP4.68
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.68
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

6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23478544
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
4-N-tert-butyl-6-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478636
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23478375) is 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine is CCCCc1ccc(Nc2ncnc(NC(C)(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OYUDAXFRZBEQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-6-7-13-8-10-14(11-9-13)21-16-15(23(24)25)17(20-12-19-16)22-18(2,3)4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,22).
What are the key properties of 4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 343.43 g/mol, XLogP of 4.68, 7 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-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).