6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine

C15H26N4O3 — CID 82455079

IUPAC6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCCCCOc1nc(C(C)C)nc(NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O3/c1-7-8-9-22-14-11(19(20)21)13(18-15(4,5)6)16-12(17-14)10(2)3/h10H,7-9H2,1-6H3,(H,16,17,18)
InChIKeyWDCDZRWCNLUKEA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.90
Rot. Bonds7

About 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine

6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine (PubChem CID 82455079) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
PubChem CID82455079
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCCCCOc1nc(C(C)C)nc(NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O3/c1-7-8-9-22-14-11(19(20)21)13(18-15(4,5)6)16-12(17-14)10(2)3/h10H,7-9H2,1-6H3,(H,16,17,18)
InChIKeyWDCDZRWCNLUKEA-UHFFFAOYSA-N
XLogP3.90
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82454873
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056
6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82458922
6-butoxy-4-N-(3-methylbutyl)-2-propan-2-ylpyrimidine-4,5-diamine
CID 82455942
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 82454654
4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine
CID 21400881
6-(2-methylpropoxy)-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82455020
2-(methoxymethyl)-5-nitro-N-propan-2-yl-6-propoxypyrimidin-4-amine
CID 82457049

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine (CID 82455079) is 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine is CCCCOc1nc(C(C)C)nc(NC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is WDCDZRWCNLUKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-7-8-9-22-14-11(19(20)21)13(18-15(4,5)6)16-12(17-14)10(2)3/h10H,7-9H2,1-6H3,(H,16,17,18).
What are the key properties of 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 310.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-tert-butyl-5-nitro-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 82455079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).