N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine

C14H15N3O3 — CID 42934023

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NC(C)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N3O3/c1-9(16-14-15-6-5-13(17-14)18-2)10-3-4-11-12(7-10)20-8-19-11/h3-7,9H,8H2,1-2H3,(H,15,16,17)
InChIKeyDTMAROBJOYBFCX-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.39
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine (PubChem CID 42934023) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
PubChem CID42934023
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NC(C)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N3O3/c1-9(16-14-15-6-5-13(17-14)18-2)10-3-4-11-12(7-10)20-8-19-11/h3-7,9H,8H2,1-2H3,(H,15,16,17)
InChIKeyDTMAROBJOYBFCX-UHFFFAOYSA-N
XLogP2.39
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648902
3-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-N-methylbenzenesulfonamide
CID 133286517
N,N-diethyl-4-[(1S)-1-[(4-methoxypyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 26436660
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrimidin-2-amine
CID 26436569
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
2-[(4-methoxypyrimidin-2-yl)amino]-2-phenylethanol
CID 112689970
6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332511
4-methoxy-N-(4-methoxybutan-2-yl)pyrimidin-2-amine
CID 112688333

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine (CID 42934023) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine is COc1ccnc(NC(C)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine?
The InChIKey is DTMAROBJOYBFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9(16-14-15-6-5-13(17-14)18-2)10-3-4-11-12(7-10)20-8-19-11/h3-7,9H,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine has a molecular weight of 273.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 42934023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).