1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C25H31N5O3 — CID 110266653

IUPAC1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)Cc3c(C)noc3C)C2)c1
InChIInChI=1S/C25H31N5O3/c1-16-21(17(2)33-28-16)13-23(31)30-11-7-9-19(15-30)24-22(14-26-25(27-24)29(3)4)18-8-6-10-20(12-18)32-5/h6,8,10,12,14,19H,7,9,11,13,15H2,1-5H3
InChIKeyMDGWZKFCJPDAFI-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.77
Rot. Bonds6

About 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 110266653) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID110266653
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)Cc3c(C)noc3C)C2)c1
InChIInChI=1S/C25H31N5O3/c1-16-21(17(2)33-28-16)13-23(31)30-11-7-9-19(15-30)24-22(14-26-25(27-24)29(3)4)18-8-6-10-20(12-18)32-5/h6,8,10,12,14,19H,7,9,11,13,15H2,1-5H3
InChIKeyMDGWZKFCJPDAFI-UHFFFAOYSA-N
XLogP3.77
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 110266653) is 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is COc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)Cc3c(C)noc3C)C2)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is MDGWZKFCJPDAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-21(17(2)33-28-16)13-23(31)30-11-7-9-19(15-30)24-22(14-26-25(27-24)29(3)4)18-8-6-10-20(12-18)32-5/h6,8,10,12,14,19H,7,9,11,13,15H2,1-5H3.
What are the key properties of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 449.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 110266653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).