2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide

C25H25N5O4 — CID 142702028

IUPAC2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide
SMILESCc1cc(-c2cc(-c3cccc(OCC(=O)N(C)C4=NCN(C)C=C4)c3)nc(=O)[nH]2)ccc1O
InChIInChI=1S/C25H25N5O4/c1-16-11-18(7-8-22(16)31)21-13-20(27-25(33)28-21)17-5-4-6-19(12-17)34-14-24(32)30(3)23-9-10-29(2)15-26-23/h4-13,31H,14-15H2,1-3H3,(H,27,28,33)
InChIKeyNAIRUNJGAKDVEF-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.77
Rot. Bonds5

About 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide

2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide (PubChem CID 142702028) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide
PubChem CID142702028
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide
SMILESCc1cc(-c2cc(-c3cccc(OCC(=O)N(C)C4=NCN(C)C=C4)c3)nc(=O)[nH]2)ccc1O
InChIInChI=1S/C25H25N5O4/c1-16-11-18(7-8-22(16)31)21-13-20(27-25(33)28-21)17-5-4-6-19(12-17)34-14-24(32)30(3)23-9-10-29(2)15-26-23/h4-13,31H,14-15H2,1-3H3,(H,27,28,33)
InChIKeyNAIRUNJGAKDVEF-UHFFFAOYSA-N
XLogP2.77
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]-N-methylbenzamide
CID 135589886
ethane;4-(4-hydroxy-3-methylphenyl)-6-phenyl-1H-pyrimidin-2-one
CID 136595487
4-(4-hydroxy-3-methylphenyl)-6-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1H-pyrimidin-2-one
CID 135900164
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
4-[4-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 135900183
2-[3-[6-(4-hydroxy-3-methylphenyl)pyrimidin-4-yl]phenoxy]-1-piperidin-1-ylethanone
CID 141271807
4-(3-methoxyphenyl)-6-(3-methylpiperidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332379
4-(3-methoxyphenyl)-6-(4-phenylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332367
4-(3-cyclopropyloxyphenyl)-2-methylphenol
CID 114523617
N-(4-methoxyphenyl)-N-methyl-2-[3-(2H-triazet-1-yl)phenoxy]acetamide
CID 90125308
4-(3-methoxyphenyl)-2-oxo-N-propyl-1H-pyrimidine-6-carboxamide
CID 110332321

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide?
The IUPAC name of 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) is 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide?
The canonical SMILES for 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide is Cc1cc(-c2cc(-c3cccc(OCC(=O)N(C)C4=NCN(C)C=C4)c3)nc(=O)[nH]2)ccc1O.
What is the InChIKey of 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide?
The InChIKey is NAIRUNJGAKDVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16-11-18(7-8-22(16)31)21-13-20(27-25(33)28-21)17-5-4-6-19(12-17)34-14-24(32)30(3)23-9-10-29(2)15-26-23/h4-13,31H,14-15H2,1-3H3,(H,27,28,33).
What are the key properties of 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide?
2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide has a molecular weight of 459.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-hydroxy-3-methylphenyl)-2-oxo-1H-pyrimidin-4-yl]phenoxy]-N-methyl-N-(1-methyl-2H-pyrimidin-4-yl)acetamide is sourced from PubChem (CID 142702028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).