N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide

C20H18N4O2 — CID 121363831

IUPACN-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
SMILESNCC(NC(=O)c1ccc2c(c1)COc1cncnc1-2)c1ccccc1
InChIInChI=1S/C20H18N4O2/c21-9-17(13-4-2-1-3-5-13)24-20(25)14-6-7-16-15(8-14)11-26-18-10-22-12-23-19(16)18/h1-8,10,12,17H,9,11,21H2,(H,24,25)
InChIKeyKPERYTATVFHFOP-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.47
Rot. Bonds4

About N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide

N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide (PubChem CID 121363831) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
PubChem CID121363831
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
SMILESNCC(NC(=O)c1ccc2c(c1)COc1cncnc1-2)c1ccccc1
InChIInChI=1S/C20H18N4O2/c21-9-17(13-4-2-1-3-5-13)24-20(25)14-6-7-16-15(8-14)11-26-18-10-22-12-23-19(16)18/h1-8,10,12,17H,9,11,21H2,(H,24,25)
InChIKeyKPERYTATVFHFOP-UHFFFAOYSA-N
XLogP2.47
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(aminomethyl)-N-[(1R)-2-hydroxy-1-phenylethyl]pyridine-4-carboxamide
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N-(2-amino-1-phenylethyl)-2-hydroxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide (CID 121363831) is N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide is NCC(NC(=O)c1ccc2c(c1)COc1cncnc1-2)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
The InChIKey is KPERYTATVFHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-9-17(13-4-2-1-3-5-13)24-20(25)14-6-7-16-15(8-14)11-26-18-10-22-12-23-19(16)18/h1-8,10,12,17H,9,11,21H2,(H,24,25).
What are the key properties of N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 121363831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).