N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine

C18H22N4O2 — CID 112926130

IUPACN-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCCC(C)C2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H22N4O2/c1-12-4-3-7-22(10-12)17-8-13(2)19-18(21-17)20-14-5-6-15-16(9-14)24-11-23-15/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,20,21)
InChIKeyCLIRYCCXHTUJKA-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.49
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine

N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine (PubChem CID 112926130) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
PubChem CID112926130
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCCC(C)C2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H22N4O2/c1-12-4-3-7-22(10-12)17-8-13(2)19-18(21-17)20-14-5-6-15-16(9-14)24-11-23-15/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,20,21)
InChIKeyCLIRYCCXHTUJKA-UHFFFAOYSA-N
XLogP3.49
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926131
4-methyl-6-(3-methylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 112926053
N-(4-ethylphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926067
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922222
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112924003
N-[3-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112926107
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194220
N-tert-butyl-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112924754
N-(5-chloro-2-methylphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926082
N-(4-bromo-2-methylphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926128
N-(2-methoxyphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926091
4-methyl-N-[(4-methylphenyl)methyl]-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112916523

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine (CID 112926130) is N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine is Cc1cc(N2CCCC(C)C2)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine?
The InChIKey is CLIRYCCXHTUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-4-3-7-22(10-12)17-8-13(2)19-18(21-17)20-14-5-6-15-16(9-14)24-11-23-15/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine has a molecular weight of 326.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112926130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).