N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine

C21H28N4O — CID 126889359

IUPACN-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine
SMILESCc1cc(N(C)C2CCN(CC3OCCc4ccccc43)CC2)ncn1
InChIInChI=1S/C21H28N4O/c1-16-13-21(23-15-22-16)24(2)18-7-10-25(11-8-18)14-20-19-6-4-3-5-17(19)9-12-26-20/h3-6,13,15,18,20H,7-12,14H2,1-2H3
InChIKeyGAVJVRJFDNPPNL-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.00
Rot. Bonds4

About N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine

N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine (PubChem CID 126889359) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine
PubChem CID126889359
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine
SMILESCc1cc(N(C)C2CCN(CC3OCCc4ccccc43)CC2)ncn1
InChIInChI=1S/C21H28N4O/c1-16-13-21(23-15-22-16)24(2)18-7-10-25(11-8-18)14-20-19-6-4-3-5-17(19)9-12-26-20/h3-6,13,15,18,20H,7-12,14H2,1-2H3
InChIKeyGAVJVRJFDNPPNL-UHFFFAOYSA-N
XLogP3.00
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine with MolForge

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889247
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
N,6-dimethyl-N-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
CID 126889332
N,6-dimethyl-N-[1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 126889450
N,6-dimethyl-N-[1-[(2-methylpyrimidin-4-yl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 126889406
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
4-[[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]pyrrolidin-2-one
CID 126889501
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
CID 115648056
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine
CID 154883246
3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911601
N,6-dimethyl-N-[1-[(2-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 171995113

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine (CID 126889359) is N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine is Cc1cc(N(C)C2CCN(CC3OCCc4ccccc43)CC2)ncn1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine?
The InChIKey is GAVJVRJFDNPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-13-21(23-15-22-16)24(2)18-7-10-25(11-8-18)14-20-19-6-4-3-5-17(19)9-12-26-20/h3-6,13,15,18,20H,7-12,14H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine?
N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine has a molecular weight of 352.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 126889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).