N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine

C16H19N3O — CID 72877871

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine
SMILESCCc1cnc(NCC2OCCc3ccccc32)nc1
InChIInChI=1S/C16H19N3O/c1-2-12-9-17-16(18-10-12)19-11-15-14-6-4-3-5-13(14)7-8-20-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,17,18,19)
InChIKeyDQXYDYBYPYGHSN-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.76
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine (PubChem CID 72877871) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine
PubChem CID72877871
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine
SMILESCCc1cnc(NCC2OCCc3ccccc32)nc1
InChIInChI=1S/C16H19N3O/c1-2-12-9-17-16(18-10-12)19-11-15-14-6-4-3-5-13(14)7-8-20-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,17,18,19)
InChIKeyDQXYDYBYPYGHSN-UHFFFAOYSA-N
XLogP2.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine (CID 72877871) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine is CCc1cnc(NCC2OCCc3ccccc32)nc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine?
The InChIKey is DQXYDYBYPYGHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-12-9-17-16(18-10-12)19-11-15-14-6-4-3-5-13(14)7-8-20-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,17,18,19).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine has a molecular weight of 269.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-ethylpyrimidin-2-amine is sourced from PubChem (CID 72877871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).