4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione

C11H17N3S — CID 105481256

IUPAC4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione
SMILESCc1nc(=S)[nH]c(C)c1CC1CCNC1
InChIInChI=1S/C11H17N3S/c1-7-10(5-9-3-4-12-6-9)8(2)14-11(15)13-7/h9,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyVLYFIPFLPCKYLC-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.91
Rot. Bonds2

About 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione

4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione (PubChem CID 105481256) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione
PubChem CID105481256
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione
SMILESCc1nc(=S)[nH]c(C)c1CC1CCNC1
InChIInChI=1S/C11H17N3S/c1-7-10(5-9-3-4-12-6-9)8(2)14-11(15)13-7/h9,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyVLYFIPFLPCKYLC-UHFFFAOYSA-N
XLogP1.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-methyl-4-(pyrrolidin-3-ylmethyl)-1H-imidazole
CID 105447590
4,6-dimethyl-5-piperidin-3-yl-1H-pyrimidine-2-thione
CID 105481259
2-cyclohexyl-4-methyl-5-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116885195
2-ethyl-4-methyl-5-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116885178
5-methyl-4-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)-1H-imidazole
CID 105492306
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
2,3-dimethyl-5-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135159
7-chloro-2-methyl-3-(pyrrolidin-3-ylmethyl)-1H-indole
CID 84633339
5-(3-aminopropyl)-4,6-dimethyl-1H-pyrimidine-2-thione
CID 115070125
3-bromo-5-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole
CID 84694246
2-methyl-6-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135525
3,5-dimethyl-4-(piperidin-4-ylmethyl)-1,2-oxazole
CID 83484496

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione (CID 105481256) is 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione is Cc1nc(=S)[nH]c(C)c1CC1CCNC1.
What is the InChIKey of 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione?
The InChIKey is VLYFIPFLPCKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-7-10(5-9-3-4-12-6-9)8(2)14-11(15)13-7/h9,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione?
4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione has a molecular weight of 223.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-(pyrrolidin-3-ylmethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 105481256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).