4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide

C25H26N4O2 — CID 42670044

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(-c2ccccc2)nc1N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O2/c30-25(27-15-21-11-6-14-31-21)22-16-26-23(19-8-2-1-3-9-19)28-24(22)29-13-12-18-7-4-5-10-20(18)17-29/h1-5,7-10,16,21H,6,11-15,17H2,(H,27,30)
InChIKeyJJMOXGISMZIPML-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.62
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 42670044) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
PubChem CID42670044
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(-c2ccccc2)nc1N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O2/c30-25(27-15-21-11-6-14-31-21)22-16-26-23(19-8-2-1-3-9-19)28-24(22)29-13-12-18-7-4-5-10-20(18)17-29/h1-5,7-10,16,21H,6,11-15,17H2,(H,27,30)
InChIKeyJJMOXGISMZIPML-UHFFFAOYSA-N
XLogP3.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylpyrimidine-5-carboxamide
CID 42670318
4-(3,4-dimethylphenoxy)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42821004
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 109146916
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
CID 42762557
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 22225411
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3894665
4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 42670820
N-(oxolan-2-ylmethyl)-5-phenylpyridine-2-carboxamide
CID 110683568
4-methyl-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505270

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide (CID 42670044) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide is O=C(NCC1CCCO1)c1cnc(-c2ccccc2)nc1N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is JJMOXGISMZIPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-25(27-15-21-11-6-14-31-21)22-16-26-23(19-8-2-1-3-9-19)28-24(22)29-13-12-18-7-4-5-10-20(18)17-29/h1-5,7-10,16,21H,6,11-15,17H2,(H,27,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 42670044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).