N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

C17H20N4O2 — CID 72876149

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NCC2OCCc3ccccc32)cn1
InChIInChI=1S/C17H20N4O2/c1-2-18-17-20-9-13(10-21-17)16(22)19-11-15-14-6-4-3-5-12(14)7-8-23-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyFTVOEXXMLIJPKY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.95
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide (PubChem CID 72876149) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
PubChem CID72876149
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NCC2OCCc3ccccc32)cn1
InChIInChI=1S/C17H20N4O2/c1-2-18-17-20-9-13(10-21-17)16(22)19-11-15-14-6-4-3-5-12(14)7-8-23-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyFTVOEXXMLIJPKY-UHFFFAOYSA-N
XLogP1.95
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide (CID 72876149) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide is CCNc1ncc(C(=O)NCC2OCCc3ccccc32)cn1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
The InChIKey is FTVOEXXMLIJPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-18-17-20-9-13(10-21-17)16(22)19-11-15-14-6-4-3-5-12(14)7-8-23-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 72876149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).