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

C31H54N9Y- — CID 160679585

IUPAC2,4-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
SMILESC.CN1CCC(CCCN)CC1.Cc1[c-]cnc(C)n1.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C.[Y]
InChIInChI=1S/C15H23N5.C9H20N2.C6H7N2.CH4.Y/c1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-11-7-4-9(5-8-11)3-2-6-10;1-5-3-4-7-6(2)8-5;;/h11,13H,4-10H2,1,3H3,(H,17,18,19);9H,2-8,10H2,1H3;4H,1-2H3;1H4;/q;;-1;;
InChIKeyHFRYCWZHRAWERX-UHFFFAOYSA-N
MW641.74 g/mol
LogP5.46
Rot. Bonds8

About 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

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 (PubChem CID 160679585) has the molecular formula C31H54N9Y- and a molecular weight of 641.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID160679585
Molecular FormulaC31H54N9Y-
Molecular Weight641.74 g/mol
Exact Mass641.36
IUPAC Name2,4-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
SMILESC.CN1CCC(CCCN)CC1.Cc1[c-]cnc(C)n1.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C.[Y]
InChIInChI=1S/C15H23N5.C9H20N2.C6H7N2.CH4.Y/c1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-11-7-4-9(5-8-11)3-2-6-10;1-5-3-4-7-6(2)8-5;;/h11,13H,4-10H2,1,3H3,(H,17,18,19);9H,2-8,10H2,1H3;4H,1-2H3;1H4;/q;;-1;;
InChIKeyHFRYCWZHRAWERX-UHFFFAOYSA-N
XLogP5.46
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(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-(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
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-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenylpyrimidin-2-amine
CID 174567293
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
3-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrazin-2-amine
CID 114516461
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 114516944
2-N-methyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-2,4-diamine
CID 114516993
2-N-ethyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-2,4-diamine
CID 114517041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN1CCC(CCCN)CC1.Cc1[c-]cnc(C)n1.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C.[Y].
What is the InChIKey of 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?
The InChIKey is HFRYCWZHRAWERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5.C9H20N2.C6H7N2.CH4.Y/c1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-11-7-4-9(5-8-11)3-2-6-10;1-5-3-4-7-6(2)8-5;;/h11,13H,4-10H2,1,3H3,(H,17,18,19);9H,2-8,10H2,1H3;4H,1-2H3;1H4;/q;;-1;;.
What are the key properties of 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?
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 has a molecular weight of 641.74 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160679585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).