iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine

C14H22IN7 — CID 158176837

IUPACiodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine
SMILESCI.Cc1nc(Nc2ccnc(N3CCC(C)CC3)n2)n[nH]1
InChIInChI=1S/C13H19N7.CH3I/c1-9-4-7-20(8-5-9)13-14-6-3-11(17-13)16-12-15-10(2)18-19-12;1-2/h3,6,9H,4-5,7-8H2,1-2H3,(H2,14,15,16,17,18,19);1H3
InChIKeyFYCIVMRAUNGWPE-UHFFFAOYSA-N
MW415.28 g/mol
LogP2.93
Rot. Bonds3

About iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine

iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine (PubChem CID 158176837) has the molecular formula C14H22IN7 and a molecular weight of 415.28 g/mol. Its IUPAC name is iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Nameiodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine
PubChem CID158176837
Molecular FormulaC14H22IN7
Molecular Weight415.28 g/mol
Exact Mass415.10
IUPAC Nameiodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine
SMILESCI.Cc1nc(Nc2ccnc(N3CCC(C)CC3)n2)n[nH]1
InChIInChI=1S/C13H19N7.CH3I/c1-9-4-7-20(8-5-9)13-14-6-3-11(17-13)16-12-15-10(2)18-19-12;1-2/h3,6,9H,4-5,7-8H2,1-2H3,(H2,14,15,16,17,18,19);1H3
InChIKeyFYCIVMRAUNGWPE-UHFFFAOYSA-N
XLogP2.93
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine
CID 159058612
2-(4-methylpiperidin-1-yl)-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112885330
2-methyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 144632896
4-chloro-2-(4-methylpiperidin-1-yl)pyrimidine
CID 130067368
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433
2-(3-methylpiperidin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidin-4-amine
CID 112901130
2-methyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;molecular hydrogen
CID 144632895
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[(1S)-2,2-dimethylcyclopropyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 170132228
2-(4-ethylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidine
CID 112885063
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 170131198
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358

Frequently Asked Questions

What is the IUPAC name of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine?
The IUPAC name of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine (CID 158176837) is iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine is CI.Cc1nc(Nc2ccnc(N3CCC(C)CC3)n2)n[nH]1.
What is the InChIKey of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine?
The InChIKey is FYCIVMRAUNGWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7.CH3I/c1-9-4-7-20(8-5-9)13-14-6-3-11(17-13)16-12-15-10(2)18-19-12;1-2/h3,6,9H,4-5,7-8H2,1-2H3,(H2,14,15,16,17,18,19);1H3.
What are the key properties of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine?
iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine has a molecular weight of 415.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 158176837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).