1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol

C15H22N6OS — CID 50953093

IUPAC1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol
SMILESCn1ccnc1SCCNc1nccc(N2CCC(O)CC2)n1
InChIInChI=1S/C15H22N6OS/c1-20-10-6-18-15(20)23-11-7-17-14-16-5-2-13(19-14)21-8-3-12(22)4-9-21/h2,5-6,10,12,22H,3-4,7-9,11H2,1H3,(H,16,17,19)
InChIKeyVRVXDPSSMWUXQN-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.38
Rot. Bonds6

About 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol

1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 50953093) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol
PubChem CID50953093
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol
SMILESCn1ccnc1SCCNc1nccc(N2CCC(O)CC2)n1
InChIInChI=1S/C15H22N6OS/c1-20-10-6-18-15(20)23-11-7-17-14-16-5-2-13(19-14)21-8-3-12(22)4-9-21/h2,5-6,10,12,22H,3-4,7-9,11H2,1H3,(H,16,17,19)
InChIKeyVRVXDPSSMWUXQN-UHFFFAOYSA-N
XLogP1.38
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N~4~-methyl-N~2~-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-2,4-diamine
CID 50950039
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-morpholin-4-ylpyrimidin-4-amine
CID 50967432
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-pyrimidin-2-ylpiperidin-4-amine
CID 72922955
1-(1-methyl-1H-imidazol-2-yl)-2-{[2-(methylthio)-4-pyrimidinyl]amino}ethanol
CID 45211383
1-(2-{[2-(1H-Imidazol-2-YL)ethyl]amino}pyrimidin-4-YL)piperidin-4-OL
CID 50964902
2-(2-Aminoethylamino)-1-pyrimidin-4-ylpiperidin-4-ol
CID 23086181
1-[4-[2-(Dimethylamino)ethylamino]pyrimidin-2-yl]piperidin-4-ol
CID 66902925
1-[2-(2-Aminoethylamino)pyrimidin-4-yl]piperidin-4-ol
CID 66903991
N-(1H-imidazol-2-ylmethyl)-2-(4-methoxypiperidin-1-yl)pyrimidin-4-amine
CID 141406574
2-[(6-Imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]ethanol
CID 142040034
1-(2-{[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
CID 50972239
1-[2-[(2-Propyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]piperidin-4-ol
CID 50977518

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol (CID 50953093) is 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol is Cn1ccnc1SCCNc1nccc(N2CCC(O)CC2)n1.
What is the InChIKey of 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is VRVXDPSSMWUXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-20-10-6-18-15(20)23-11-7-17-14-16-5-2-13(19-14)21-8-3-12(22)4-9-21/h2,5-6,10,12,22H,3-4,7-9,11H2,1H3,(H,16,17,19).
What are the key properties of 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 334.45 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 50953093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).