4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide

C24H25N3O4 — CID 142079556

IUPAC4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCCC(C)(O)c1ccc(CNC(=O)c2cncnc2Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C24H25N3O4/c1-4-24(3,30)19-10-8-17(9-11-19)13-26-22(29)21-14-25-15-27-23(21)31-20-7-5-6-18(12-20)16(2)28/h5-12,14-15,30H,4,13H2,1-3H3,(H,26,29)
InChIKeyKTPJZMHDPWSABE-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.02
Rot. Bonds8

About 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide

4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 142079556) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID142079556
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCCC(C)(O)c1ccc(CNC(=O)c2cncnc2Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C24H25N3O4/c1-4-24(3,30)19-10-8-17(9-11-19)13-26-22(29)21-14-25-15-27-23(21)31-20-7-5-6-18(12-20)16(2)28/h5-12,14-15,30H,4,13H2,1-3H3,(H,26,29)
InChIKeyKTPJZMHDPWSABE-UHFFFAOYSA-N
XLogP4.02
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
CID 10137595
2-(3-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612370
N-[(2-chlorophenyl)methyl]-4-[3-(dimethylamino)phenoxy]pyrimidine-5-carboxamide
CID 10293303
4-[[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69051381
4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]-N-ethylbenzamide
CID 86991598
N-benzyl-3-thieno[2,3-d]pyrimidin-4-yloxybenzamide
CID 9112729
N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-(2-methylbenzotriazol-5-yl)oxypyridine-3-carboxamide
CID 10180834
N-[(2,3-difluorophenyl)methyl]-4-(4-fluorophenoxy)pyrimidine-5-carboxamide
CID 10155362
4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
CID 87672112
N-[(4-methoxyphenyl)methyl]-2-pyridin-3-yloxypyridine-3-carboxamide
CID 22612326
2-[[2-(3-acetylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891404
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide (CID 142079556) is 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide is CCC(C)(O)c1ccc(CNC(=O)c2cncnc2Oc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is KTPJZMHDPWSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-24(3,30)19-10-8-17(9-11-19)13-26-22(29)21-14-25-15-27-23(21)31-20-7-5-6-18(12-20)16(2)28/h5-12,14-15,30H,4,13H2,1-3H3,(H,26,29).
What are the key properties of 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide?
4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-N-[[4-(2-hydroxybutan-2-yl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142079556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).