2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

C23H29ClN6O7S — CID 87840646

IUPAC2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO7S.C9H16ClN5/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5-7,13H,2-4H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15)
InChIKeySKHUEUMSIBXUMX-UHFFFAOYSA-N
MW569.04 g/mol
LogP3.29
Rot. Bonds7

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (PubChem CID 87840646) has the molecular formula C23H29ClN6O7S and a molecular weight of 569.04 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
PubChem CID87840646
Molecular FormulaC23H29ClN6O7S
Molecular Weight569.04 g/mol
Exact Mass568.15
IUPAC Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO7S.C9H16ClN5/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5-7,13H,2-4H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15)
InChIKeySKHUEUMSIBXUMX-UHFFFAOYSA-N
XLogP3.29
TPSA191.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (CID 87840646) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is CCNc1nc(Cl)nc(NC(C)(C)C)n1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The InChIKey is SKHUEUMSIBXUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S.C9H16ClN5/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5-7,13H,2-4H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15).
What are the key properties of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione has a molecular weight of 569.04 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 87840646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).