5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid

C31H49IN10S — CID 159240545

IUPAC5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid
SMILESSI.[C-]#[N+]c1cnc(N(C)CCCC2CCN(C)CC2)nc1C.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C
InChIInChI=1S/C16H25N5.C15H23N5.HIS/c1-13-15(17-2)12-18-16(19-13)21(4)9-5-6-14-7-10-20(3)11-8-14;1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-2/h12,14H,5-11H2,1,3-4H3;11,13H,4-10H2,1,3H3,(H,17,18,19);2H
InChIKeyKUAOEYLGICOIRZ-UHFFFAOYSA-N
MW720.77 g/mol
LogP7.03
Rot. Bonds10

About 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid

5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid (PubChem CID 159240545) has the molecular formula C31H49IN10S and a molecular weight of 720.77 g/mol. Its IUPAC name is 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid.

Molecular Properties

Compound Name5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid
PubChem CID159240545
Molecular FormulaC31H49IN10S
Molecular Weight720.77 g/mol
Exact Mass720.29
IUPAC Name5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid
SMILESSI.[C-]#[N+]c1cnc(N(C)CCCC2CCN(C)CC2)nc1C.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C
InChIInChI=1S/C16H25N5.C15H23N5.HIS/c1-13-15(17-2)12-18-16(19-13)21(4)9-5-6-14-7-10-20(3)11-8-14;1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-2/h12,14H,5-11H2,1,3-4H3;11,13H,4-10H2,1,3H3,(H,17,18,19);2H
InChIKeyKUAOEYLGICOIRZ-UHFFFAOYSA-N
XLogP7.03
TPSA82.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5H-pyrimidin-5-ide;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;3-(1-methylpiperidin-4-yl)propan-1-amine;yttrium
CID 160679585
(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile
CID 159426317
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
CID 157231341
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 123981911
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
4-methyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-5-carboxylic acid
CID 83181099
5-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenylpyrimidin-2-amine
CID 174567293
4-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyrimidine-5-carboxylic acid
CID 83181466
5-bromo-N,6-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridin-2-amine
CID 115148377
carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
CID 157292636

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid?
The IUPAC name of 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid (CID 159240545) is 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid.
What is the SMILES notation for 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid?
The canonical SMILES for 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid is SI.[C-]#[N+]c1cnc(N(C)CCCC2CCN(C)CC2)nc1C.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C.
What is the InChIKey of 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid?
The InChIKey is KUAOEYLGICOIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5.C15H23N5.HIS/c1-13-15(17-2)12-18-16(19-13)21(4)9-5-6-14-7-10-20(3)11-8-14;1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-2/h12,14H,5-11H2,1,3-4H3;11,13H,4-10H2,1,3H3,(H,17,18,19);2H.
What are the key properties of 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid?
5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid has a molecular weight of 720.77 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid is sourced from PubChem (CID 159240545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).