N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine

C14H15N3O2 — CID 55131031

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
SMILESCCc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C14H15N3O2/c1-2-11-6-14(17-8-16-11)15-7-10-3-4-12-13(5-10)19-9-18-12/h3-6,8H,2,7,9H2,1H3,(H,15,16,17)
InChIKeyPHEZQMFJXJIEAF-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.38
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine (PubChem CID 55131031) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
PubChem CID55131031
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
SMILESCCc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C14H15N3O2/c1-2-11-6-14(17-8-16-11)15-7-10-3-4-12-13(5-10)19-9-18-12/h3-6,8H,2,7,9H2,1H3,(H,15,16,17)
InChIKeyPHEZQMFJXJIEAF-UHFFFAOYSA-N
XLogP2.38
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112860391
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112860414

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine (CID 55131031) is N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine is CCc1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine?
The InChIKey is PHEZQMFJXJIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-11-6-14(17-8-16-11)15-7-10-3-4-12-13(5-10)19-9-18-12/h3-6,8H,2,7,9H2,1H3,(H,15,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine has a molecular weight of 257.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 55131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).