4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine

C14H12ClN3O2S — CID 80970415

IUPAC4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine
SMILESCc1c(Cl)nc(C2CC2)nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClN3O2S/c1-8-12(15)16-13(9-2-3-9)17-14(8)21-11-6-4-10(5-7-11)18(19)20/h4-7,9H,2-3H2,1H3
InChIKeyLZTDANKULRACPE-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.38
Rot. Bonds4

About 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine

4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine (PubChem CID 80970415) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine
PubChem CID80970415
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine
SMILESCc1c(Cl)nc(C2CC2)nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClN3O2S/c1-8-12(15)16-13(9-2-3-9)17-14(8)21-11-6-4-10(5-7-11)18(19)20/h4-7,9H,2-3H2,1H3
InChIKeyLZTDANKULRACPE-UHFFFAOYSA-N
XLogP4.38
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-cyclopropyl-5-methylpyrimidin-4-yl]hydrazine
CID 81001101
2-cyclopropyl-6-(4-fluorophenyl)sulfanyl-N,5-dimethylpyrimidin-4-amine
CID 80989965
2-cyclopropyl-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 122135394
5-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-3-ethyl-1,2,4-thiadiazole
CID 80975528
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
3,5-dichloro-N-methyl-6-(4-nitrophenyl)sulfanylpyridin-2-amine
CID 102761369
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133431823
4-chloro-6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine
CID 63728722
4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine
CID 63730820
4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420883
N,5-dimethyl-6-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80883862
5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine (CID 80970415) is 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine is Cc1c(Cl)nc(C2CC2)nc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine?
The InChIKey is LZTDANKULRACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-8-12(15)16-13(9-2-3-9)17-14(8)21-11-6-4-10(5-7-11)18(19)20/h4-7,9H,2-3H2,1H3.
What are the key properties of 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine?
4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine has a molecular weight of 321.79 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine is sourced from PubChem (CID 80970415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).