7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one

C21H20N4O — CID 58956294

IUPAC7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1cnc(Nc2ccccc2)nc1Nc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C21H20N4O/c1-14-13-22-21(24-16-7-3-2-4-8-16)25-20(14)23-17-11-10-15-6-5-9-19(26)18(15)12-17/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,22,23,24,25)
InChIKeyGEKZNDQEUVUEJG-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.79
Rot. Bonds4

About 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one

7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 58956294) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID58956294
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1cnc(Nc2ccccc2)nc1Nc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C21H20N4O/c1-14-13-22-21(24-16-7-3-2-4-8-16)25-20(14)23-17-11-10-15-6-5-9-19(26)18(15)12-17/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,22,23,24,25)
InChIKeyGEKZNDQEUVUEJG-UHFFFAOYSA-N
XLogP4.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-N-(3-methyl-2,3-dihydro-1H-inden-5-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 59777611
4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 58217538
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 155572683
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889444
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
2-(3,5-dimethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 665694
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279

Frequently Asked Questions

What is the IUPAC name of 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one (CID 58956294) is 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one is Cc1cnc(Nc2ccccc2)nc1Nc1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is GEKZNDQEUVUEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14-13-22-21(24-16-7-3-2-4-8-16)25-20(14)23-17-11-10-15-6-5-9-19(26)18(15)12-17/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,22,23,24,25).
What are the key properties of 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one?
7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 344.42 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 58956294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).