N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine

C17H28N4O2S — CID 155980942

IUPACN-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine
SMILESCc1cnc(N(C)C2CCCN(CC3CCS(=O)(=O)CC3)C2)nc1
InChIInChI=1S/C17H28N4O2S/c1-14-10-18-17(19-11-14)20(2)16-4-3-7-21(13-16)12-15-5-8-24(22,23)9-6-15/h10-11,15-16H,3-9,12-13H2,1-2H3
InChIKeyHUWYPGLTOKKGAE-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.51
Rot. Bonds4

About N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine

N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine (PubChem CID 155980942) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine
PubChem CID155980942
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine
SMILESCc1cnc(N(C)C2CCCN(CC3CCS(=O)(=O)CC3)C2)nc1
InChIInChI=1S/C17H28N4O2S/c1-14-10-18-17(19-11-14)20(2)16-4-3-7-21(13-16)12-15-5-8-24(22,23)9-6-15/h10-11,15-16H,3-9,12-13H2,1-2H3
InChIKeyHUWYPGLTOKKGAE-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US11033539, Cpd. No. 21-11
CID 162370383
N-methyl-2-piperidin-1-yl-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]ethanamine
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(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97402628
5-{[(4aS*,7aR*)-6,6-dioxido-4-pentylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-ethyl-2-pyrimidinamine
CID 70779256
5-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N,N-dimethylpyrimidin-2-amine
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CID 99950077
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CID 128703069
5-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N,N-dimethylpyrimidin-2-amine
CID 136519674
(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
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Methyl [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonate
CID 168150391
2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006874
(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine?
The IUPAC name of N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine (CID 155980942) is N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine is Cc1cnc(N(C)C2CCCN(CC3CCS(=O)(=O)CC3)C2)nc1.
What is the InChIKey of N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine?
The InChIKey is HUWYPGLTOKKGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14-10-18-17(19-11-14)20(2)16-4-3-7-21(13-16)12-15-5-8-24(22,23)9-6-15/h10-11,15-16H,3-9,12-13H2,1-2H3.
What are the key properties of N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine?
N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine has a molecular weight of 352.50 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,1-dioxothian-4-yl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine is sourced from PubChem (CID 155980942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).