N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide

C23H26N4O3 — CID 135589886

IUPACN-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide
SMILESCc1cc(-c2cc(-c3cccc(C(=O)N(C)CCN(C)C)c3)nc(=O)[nH]2)ccc1O
InChIInChI=1S/C23H26N4O3/c1-15-12-17(8-9-21(15)28)20-14-19(24-23(30)25-20)16-6-5-7-18(13-16)22(29)27(4)11-10-26(2)3/h5-9,12-14,28H,10-11H2,1-4H3,(H,24,25,30)
InChIKeyHBRKOPKWUALVCX-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.75
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide (PubChem CID 135589886) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide
PubChem CID135589886
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide
SMILESCc1cc(-c2cc(-c3cccc(C(=O)N(C)CCN(C)C)c3)nc(=O)[nH]2)ccc1O
InChIInChI=1S/C23H26N4O3/c1-15-12-17(8-9-21(15)28)20-14-19(24-23(30)25-20)16-6-5-7-18(13-16)22(29)27(4)11-10-26(2)3/h5-9,12-14,28H,10-11H2,1-4H3,(H,24,25,30)
InChIKeyHBRKOPKWUALVCX-UHFFFAOYSA-N
XLogP2.75
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;4-(4-hydroxy-3-methylphenyl)-6-phenyl-1H-pyrimidin-2-one
CID 136595487
N-(furan-2-ylmethyl)-2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]propanamide
CID 136651690
4-[4-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 135900117
6-(2,3-dichlorophenyl)-4-(4-hydroxy-3-methylphenyl)-1H-pyrimidin-2-one
CID 135589888
2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide
CID 142702028
4-[4-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 135900183
N-[2-(dimethylamino)ethyl]-N-methyl-3-(4-propan-2-ylphenyl)benzamide
CID 169277904
N-[2-(dimethylamino)ethyl]-N-methyl-4-(6-methyl-2-phenylpyrimidin-4-yl)benzamide
CID 122565761
3-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695423
4-(3-acetylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 105485427
3-(6-amino-5-chloro-3-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 122568727
3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695114

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide (CID 135589886) is N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide is Cc1cc(-c2cc(-c3cccc(C(=O)N(C)CCN(C)C)c3)nc(=O)[nH]2)ccc1O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide?
The InChIKey is HBRKOPKWUALVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-12-17(8-9-21(15)28)20-14-19(24-23(30)25-20)16-6-5-7-18(13-16)22(29)27(4)11-10-26(2)3/h5-9,12-14,28H,10-11H2,1-4H3,(H,24,25,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide has a molecular weight of 406.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 135589886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).