1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one

C15H24N4OS — CID 170045595

IUPAC1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one
SMILESCCc1cc(NC2CCN(C(=O)CC(C)S)CC2)ncn1
InChIInChI=1S/C15H24N4OS/c1-3-12-9-14(17-10-16-12)18-13-4-6-19(7-5-13)15(20)8-11(2)21/h9-11,13,21H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyAHYMYWMNXRRBSM-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one

1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one (PubChem CID 170045595) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one
PubChem CID170045595
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one
SMILESCCc1cc(NC2CCN(C(=O)CC(C)S)CC2)ncn1
InChIInChI=1S/C15H24N4OS/c1-3-12-9-14(17-10-16-12)18-13-4-6-19(7-5-13)15(20)8-11(2)21/h9-11,13,21H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyAHYMYWMNXRRBSM-UHFFFAOYSA-N
XLogP2.15
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidin-1-yl]butan-1-one
CID 90248807
4-[(6-ethylpyrimidin-4-yl)amino]cyclohexane-1-carboxamide
CID 61240888
ethyl 4-[(6-propylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241296
1-[4-[(4-ethyl-2-pyridinyl)amino]piperidin-1-yl]-3-methylbutan-1-one;molecular hydrogen
CID 144655303
2-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]acetonitrile
CID 55248845
ethyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241126
6-[[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 175892409
ethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112856231
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849
6-ethyl-N-(4-methylsulfanylcyclohexyl)pyrimidin-4-amine
CID 114123935
ethyl 4-[[6-(propan-2-ylcarbamoyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109338885
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one?
The IUPAC name of 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one (CID 170045595) is 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one?
The canonical SMILES for 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one is CCc1cc(NC2CCN(C(=O)CC(C)S)CC2)ncn1.
What is the InChIKey of 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one?
The InChIKey is AHYMYWMNXRRBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-3-12-9-14(17-10-16-12)18-13-4-6-19(7-5-13)15(20)8-11(2)21/h9-11,13,21H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one?
1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-ethylpyrimidin-4-yl)amino]piperidin-1-yl]-3-sulfanylbutan-1-one is sourced from PubChem (CID 170045595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).