4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one

C20H24N4O4 — CID 137002063

IUPAC4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(=O)[nH]2)c1
InChIInChI=1S/C20H24N4O4/c1-11-18(17-12(2)24-28-13(17)3)22-19(23-20(11)26)14-6-5-7-16(8-14)27-10-15(25)9-21-4/h5-8,15,21,25H,9-10H2,1-4H3,(H,22,23,26)
InChIKeyYEZJCLCSJMRZKB-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.98
Rot. Bonds7

About 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one

4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 137002063) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID137002063
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(=O)[nH]2)c1
InChIInChI=1S/C20H24N4O4/c1-11-18(17-12(2)24-28-13(17)3)22-19(23-20(11)26)14-6-5-7-16(8-14)27-10-15(25)9-21-4/h5-8,15,21,25H,9-10H2,1-4H3,(H,22,23,26)
InChIKeyYEZJCLCSJMRZKB-UHFFFAOYSA-N
XLogP1.98
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide
CID 2812197
1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 13015324
1-(tert-butylamino)-3-[2-[(E)-2-(3,4-dimethyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 13015339
2-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]phenoxy]-N-methylacetamide
CID 75461441
3-methyl-N-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 75461732
3,5-dimethyl-N-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 75461733
1-(4-Ethylpiperazin-1-yl)-3-[3-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
CID 72891002
N-[(4-Ethoxy-3-methoxyphenyl)methyl]-2-{6-ethyl-3-methyl-4-oxo-4H,5H-[1,2]oxazolo[5,4-D]pyrimidin-5-YL}acetamide
CID 53086815
1-[2-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 13015340
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 47076925
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]propanamide
CID 47932657
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]acetamide
CID 47932732

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one (CID 137002063) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(=O)[nH]2)c1.
What is the InChIKey of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is YEZJCLCSJMRZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-11-18(17-12(2)24-28-13(17)3)22-19(23-20(11)26)14-6-5-7-16(8-14)27-10-15(25)9-21-4/h5-8,15,21,25H,9-10H2,1-4H3,(H,22,23,26).
What are the key properties of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one?
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 384.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137002063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).