N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

C14H15ClN4O2S — CID 23478660

IUPACN-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O2S/c1-14(2,3)18-12-11(19(20)21)13(17-8-16-12)22-10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,16,17,18)
InChIKeyZIJCPHRDQSIHSU-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.40
Rot. Bonds4

About N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 23478660) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID23478660
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC NameN-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O2S/c1-14(2,3)18-12-11(19(20)21)13(17-8-16-12)22-10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,16,17,18)
InChIKeyZIJCPHRDQSIHSU-UHFFFAOYSA-N
XLogP4.40
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.40
H-Bond Donors ≤ 51
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-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23488554
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23480553

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 23478660) is N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is CC(C)(C)Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is ZIJCPHRDQSIHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-14(2,3)18-12-11(19(20)21)13(17-8-16-12)22-10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 338.82 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23478660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).