N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine

C21H20N4O2 — CID 112860338

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
SMILESc1ccc2c(c1)CCN(c1cc(NCc3ccc4c(c3)OCO4)ncn1)C2
InChIInChI=1S/C21H20N4O2/c1-2-4-17-12-25(8-7-16(17)3-1)21-10-20(23-13-24-21)22-11-15-5-6-18-19(9-15)27-14-26-18/h1-6,9-10,13H,7-8,11-12,14H2,(H,22,23,24)
InChIKeyVEOYWBNPNCRJDV-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.38
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine (PubChem CID 112860338) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
PubChem CID112860338
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
SMILESc1ccc2c(c1)CCN(c1cc(NCc3ccc4c(c3)OCO4)ncn1)C2
InChIInChI=1S/C21H20N4O2/c1-2-4-17-12-25(8-7-16(17)3-1)21-10-20(23-13-24-21)22-11-15-5-6-18-19(9-15)27-14-26-18/h1-6,9-10,13H,7-8,11-12,14H2,(H,22,23,24)
InChIKeyVEOYWBNPNCRJDV-UHFFFAOYSA-N
XLogP3.38
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112892651
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791498
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-4-amine
CID 112861185
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873895
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
N-butan-2-yl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112855480

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine (CID 112860338) is N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine is c1ccc2c(c1)CCN(c1cc(NCc3ccc4c(c3)OCO4)ncn1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The InChIKey is VEOYWBNPNCRJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-4-17-12-25(8-7-16(17)3-1)21-10-20(23-13-24-21)22-11-15-5-6-18-19(9-15)27-14-26-18/h1-6,9-10,13H,7-8,11-12,14H2,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine has a molecular weight of 360.42 g/mol, XLogP of 3.38, 4 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-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 112860338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).