4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine

C18H25N5O2 — CID 52949369

IUPAC4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCCCNc1nc(Nc2ccc(C(C)(C)C)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O2/c1-5-6-11-19-16-15(23(24)25)12-20-17(22-16)21-14-9-7-13(8-10-14)18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,19,20,21,22)
InChIKeyNRFLAIDNEZPFLW-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.64
Rot. Bonds7

About 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine

4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 52949369) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID52949369
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCCCNc1nc(Nc2ccc(C(C)(C)C)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O2/c1-5-6-11-19-16-15(23(24)25)12-20-17(22-16)21-14-9-7-13(8-10-14)18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,19,20,21,22)
InChIKeyNRFLAIDNEZPFLW-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 114044202
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
CID 87349158
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine (CID 52949369) is 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine is CCCCNc1nc(Nc2ccc(C(C)(C)C)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is NRFLAIDNEZPFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-6-11-19-16-15(23(24)25)12-20-17(22-16)21-14-9-7-13(8-10-14)18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,19,20,21,22).
What are the key properties of 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine?
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 343.43 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).