3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C21H29N3O3 — CID 155917111

IUPAC3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2C[C@@H](c3ccccc3)O[C@@H](C(C)(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C21H29N3O3/c1-15-12-19(25)24(20(26)22-15)11-10-23-13-17(16-8-6-5-7-9-16)27-18(14-23)21(2,3)4/h5-9,12,17-18H,10-11,13-14H2,1-4H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyHMAYQUNSMGPEOH-ZWKOTPCHSA-N
MW371.48 g/mol
LogP2.33
Rot. Bonds4

About 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 155917111) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID155917111
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2C[C@@H](c3ccccc3)O[C@@H](C(C)(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C21H29N3O3/c1-15-12-19(25)24(20(26)22-15)11-10-23-13-17(16-8-6-5-7-9-16)27-18(14-23)21(2,3)4/h5-9,12,17-18H,10-11,13-14H2,1-4H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyHMAYQUNSMGPEOH-ZWKOTPCHSA-N
XLogP2.33
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 155917111) is 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2C[C@@H](c3ccccc3)O[C@@H](C(C)(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is HMAYQUNSMGPEOH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15-12-19(25)24(20(26)22-15)11-10-23-13-17(16-8-6-5-7-9-16)27-18(14-23)21(2,3)4/h5-9,12,17-18H,10-11,13-14H2,1-4H3,(H,22,26)/t17-,18+/m0/s1.
What are the key properties of 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 371.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155917111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).