3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole

C21H30N4O2 — CID 125017551

IUPAC3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole
SMILESCc1nc(-c2c(C)noc2C)cc(C2CCN([C@H]3CCCOCC3)CC2)n1
InChIInChI=1S/C21H30N4O2/c1-14-21(15(2)27-24-14)20-13-19(22-16(3)23-20)17-6-9-25(10-7-17)18-5-4-11-26-12-8-18/h13,17-18H,4-12H2,1-3H3/t18-/m0/s1
InChIKeyXIEJDKQCSUKMGB-SFHVURJKSA-N
MW370.50 g/mol
LogP3.81
Rot. Bonds3

About 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole

3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole (PubChem CID 125017551) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole
PubChem CID125017551
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole
SMILESCc1nc(-c2c(C)noc2C)cc(C2CCN([C@H]3CCCOCC3)CC2)n1
InChIInChI=1S/C21H30N4O2/c1-14-21(15(2)27-24-14)20-13-19(22-16(3)23-20)17-6-9-25(10-7-17)18-5-4-11-26-12-8-18/h13,17-18H,4-12H2,1-3H3/t18-/m0/s1
InChIKeyXIEJDKQCSUKMGB-SFHVURJKSA-N
XLogP3.81
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole (CID 125017551) is 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole is Cc1nc(-c2c(C)noc2C)cc(C2CCN([C@H]3CCCOCC3)CC2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole?
The InChIKey is XIEJDKQCSUKMGB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14-21(15(2)27-24-14)20-13-19(22-16(3)23-20)17-6-9-25(10-7-17)18-5-4-11-26-12-8-18/h13,17-18H,4-12H2,1-3H3/t18-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole?
3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole has a molecular weight of 370.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-methyl-6-[1-[(4S)-oxepan-4-yl]piperidin-4-yl]pyrimidin-4-yl]-1,2-oxazole is sourced from PubChem (CID 125017551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).