6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide

C25H31N5O5 — CID 118881054

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(C(=O)NC3CCOCC3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31N5O5/c1-15-23(16(2)35-30-15)21-12-22(25(32)27-18-7-9-33-10-8-18)29-24(28-21)17-5-4-6-20(11-17)34-14-19(31)13-26-3/h4-6,11-12,18-19,26,31H,7-10,13-14H2,1-3H3,(H,27,32)
InChIKeyQWNDOCYGPXXKFQ-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.28
Rot. Bonds9

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide (PubChem CID 118881054) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide
PubChem CID118881054
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(C(=O)NC3CCOCC3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31N5O5/c1-15-23(16(2)35-30-15)21-12-22(25(32)27-18-7-9-33-10-8-18)29-24(28-21)17-5-4-6-20(11-17)34-14-19(31)13-26-3/h4-6,11-12,18-19,26,31H,7-10,13-14H2,1-3H3,(H,27,32)
InChIKeyQWNDOCYGPXXKFQ-UHFFFAOYSA-N
XLogP2.28
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide (CID 118881054) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide is CNCC(O)COc1cccc(-c2nc(C(=O)NC3CCOCC3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The InChIKey is QWNDOCYGPXXKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-15-23(16(2)35-30-15)21-12-22(25(32)27-18-7-9-33-10-8-18)29-24(28-21)17-5-4-6-20(11-17)34-14-19(31)13-26-3/h4-6,11-12,18-19,26,31H,7-10,13-14H2,1-3H3,(H,27,32).
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 118881054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).