2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C17H14N4O2 — CID 3234998

IUPAC2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21)
InChIKeyQNQZGEQPXVSUOZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.88
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 3234998) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID3234998
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21)
InChIKeyQNQZGEQPXVSUOZ-UHFFFAOYSA-N
XLogP2.88
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Piribedil
CID 4850
Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-, methanesulfonate (1:1)
CID 198284
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Piribedil Hydrochloride
CID 3038520
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(2-pyridyl)-
CID 100984
ML315
CID 46926514
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
4-(benzo[d][1,3]dioxol-5-yl)-N-(3,5-dichlorobenzyl)pyrimidin-2-amine
CID 46926513
Ret-IN-3
CID 146018674
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 3234998) is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is QNQZGEQPXVSUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 306.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 3234998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).