5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide

C12H13ClN6OS — CID 36809648

IUPAC5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide
SMILESCSc1ncc(Cl)c(C(=O)NNc2nc(C)cc(C)n2)n1
InChIInChI=1S/C12H13ClN6OS/c1-6-4-7(2)16-11(15-6)19-18-10(20)9-8(13)5-14-12(17-9)21-3/h4-5H,1-3H3,(H,18,20)(H,15,16,19)
InChIKeyRTGMCQBXTSIDIS-UHFFFAOYSA-N
MW324.80 g/mol
LogP2.02
Rot. Bonds4

About 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide

5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide (PubChem CID 36809648) has the molecular formula C12H13ClN6OS and a molecular weight of 324.80 g/mol. Its IUPAC name is 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide
PubChem CID36809648
Molecular FormulaC12H13ClN6OS
Molecular Weight324.80 g/mol
Exact Mass324.06
IUPAC Name5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide
SMILESCSc1ncc(Cl)c(C(=O)NNc2nc(C)cc(C)n2)n1
InChIInChI=1S/C12H13ClN6OS/c1-6-4-7(2)16-11(15-6)19-18-10(20)9-8(13)5-14-12(17-9)21-3/h4-5H,1-3H3,(H,18,20)(H,15,16,19)
InChIKeyRTGMCQBXTSIDIS-UHFFFAOYSA-N
XLogP2.02
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N'-(2,4-dimethylbenzoyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43036852
5-chloro-N'-(2-methylfuran-3-carbonyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 24672631
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
CID 24672599
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
5-chloro-N'-[3-(dimethylamino)benzoyl]-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43051815
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
5-chloro-N-(9H-fluoren-9-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 3313146
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 36860018
5-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24673165
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide?
The IUPAC name of 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide (CID 36809648) is 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide?
The canonical SMILES for 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide is CSc1ncc(Cl)c(C(=O)NNc2nc(C)cc(C)n2)n1.
What is the InChIKey of 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide?
The InChIKey is RTGMCQBXTSIDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6OS/c1-6-4-7(2)16-11(15-6)19-18-10(20)9-8(13)5-14-12(17-9)21-3/h4-5H,1-3H3,(H,18,20)(H,15,16,19).
What are the key properties of 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide?
5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide has a molecular weight of 324.80 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide is sourced from PubChem (CID 36809648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).