2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide

C22H23N5O — CID 72849015

IUPAC2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
SMILESCN1Cc2ccccc2CC1CNC(=O)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C22H23N5O/c1-27-15-17-8-6-5-7-16(17)11-20(27)14-23-21(28)18-12-24-22(25-13-18)26-19-9-3-2-4-10-19/h2-10,12-13,20H,11,14-15H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyWJHZTDKAIBHWBS-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.01
Rot. Bonds5

About 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide

2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide (PubChem CID 72849015) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
PubChem CID72849015
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
SMILESCN1Cc2ccccc2CC1CNC(=O)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C22H23N5O/c1-27-15-17-8-6-5-7-16(17)11-20(27)14-23-21(28)18-12-24-22(25-13-18)26-19-9-3-2-4-10-19/h2-10,12-13,20H,11,14-15H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyWJHZTDKAIBHWBS-UHFFFAOYSA-N
XLogP3.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyridine-3-carboxamide
CID 124756454
2-anilino-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 97126626
2-anilino-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248518
N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99929903
2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide
CID 74246836
2-(4-aminopyrazol-1-yl)-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
CID 125174227
4-methyl-N-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylamino]-3-oxopropyl]benzamide
CID 91832479
2-anilino-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidine-5-carboxamide
CID 72843392
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 135214421
2-(2-ethylimidazol-1-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
CID 91829015
5-(imidazol-1-ylmethyl)-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]furan-2-carboxamide
CID 95426777
1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 135214409

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide (CID 72849015) is 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide is CN1Cc2ccccc2CC1CNC(=O)c1cnc(Nc2ccccc2)nc1.
What is the InChIKey of 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide?
The InChIKey is WJHZTDKAIBHWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-27-15-17-8-6-5-7-16(17)11-20(27)14-23-21(28)18-12-24-22(25-13-18)26-19-9-3-2-4-10-19/h2-10,12-13,20H,11,14-15H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide?
2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72849015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).