4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C11H17IN4OS — CID 137015987

IUPAC4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCSC1(CN)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H17IN4OS/c1-18-11(6-13)2-4-16(5-3-11)9-8(12)10(17)15-7-14-9/h7H,2-6,13H2,1H3,(H,14,15,17)
InChIKeyBTWKZRVXRHHQCW-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.04
Rot. Bonds3

About 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137015987) has the molecular formula C11H17IN4OS and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID137015987
Molecular FormulaC11H17IN4OS
Molecular Weight380.26 g/mol
Exact Mass380.02
IUPAC Name4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCSC1(CN)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H17IN4OS/c1-18-11(6-13)2-4-16(5-3-11)9-8(12)10(17)15-7-14-9/h7H,2-6,13H2,1H3,(H,14,15,17)
InChIKeyBTWKZRVXRHHQCW-UHFFFAOYSA-N
XLogP1.04
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136972894
5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136994013
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
4-(3,3-dimethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957881
4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136979709
4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957733
[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
CID 79712747
4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136972671
4-(3-hydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957758
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137012742
[4-methylsulfanyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methanamine
CID 114598405

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 137015987) is 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CSC1(CN)CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BTWKZRVXRHHQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4OS/c1-18-11(6-13)2-4-16(5-3-11)9-8(12)10(17)15-7-14-9/h7H,2-6,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 380.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137015987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).