2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine

C9H6ClN5O2S — CID 114044420

IUPAC2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine
SMILESCc1ccnc(Sc2nc(Cl)ncc2[N+](=O)[O-])n1
InChIInChI=1S/C9H6ClN5O2S/c1-5-2-3-11-9(13-5)18-7-6(15(16)17)4-12-8(10)14-7/h2-4H,1H3
InChIKeyQDDKVEIRMHGADD-UHFFFAOYSA-N
MW283.70 g/mol
LogP2.29
Rot. Bonds3

About 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine

2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine (PubChem CID 114044420) has the molecular formula C9H6ClN5O2S and a molecular weight of 283.70 g/mol. Its IUPAC name is 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine
PubChem CID114044420
Molecular FormulaC9H6ClN5O2S
Molecular Weight283.70 g/mol
Exact Mass282.99
IUPAC Name2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine
SMILESCc1ccnc(Sc2nc(Cl)ncc2[N+](=O)[O-])n1
InChIInChI=1S/C9H6ClN5O2S/c1-5-2-3-11-9(13-5)18-7-6(15(16)17)4-12-8(10)14-7/h2-4H,1H3
InChIKeyQDDKVEIRMHGADD-UHFFFAOYSA-N
XLogP2.29
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine
CID 91252009
ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
CID 144616660
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine
CID 115000469
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
2,4-bis(methylsulfanyl)-5-nitropyrimidine
CID 119098645
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
2-chloro-4-[(6-methyl-3-pyridinyl)oxy]-5-nitropyrimidine
CID 114044250
4-chloro-8-methyl-3-nitro-1,7-naphthyridine
CID 103416471
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
2-tert-butyl-4-chloro-5-methyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidine
CID 80978353
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 114044822

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine (CID 114044420) is 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine is Cc1ccnc(Sc2nc(Cl)ncc2[N+](=O)[O-])n1.
What is the InChIKey of 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine?
The InChIKey is QDDKVEIRMHGADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O2S/c1-5-2-3-11-9(13-5)18-7-6(15(16)17)4-12-8(10)14-7/h2-4H,1H3.
What are the key properties of 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine?
2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine has a molecular weight of 283.70 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine is sourced from PubChem (CID 114044420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).