1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione

C25H27N3O3 — CID 67066548

IUPAC1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(Cc2cn(C)c3ccccc23)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H27N3O3/c1-25(2,3)20-14-18(28-11-10-22(29)26-24(28)30)13-16(23(20)31-5)12-17-15-27(4)21-9-7-6-8-19(17)21/h6-11,13-15H,12H2,1-5H3,(H,26,29,30)
InChIKeyUUYIPWZEVRVPNR-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.91
Rot. Bonds4

About 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione

1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione (PubChem CID 67066548) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione
PubChem CID67066548
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(Cc2cn(C)c3ccccc23)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H27N3O3/c1-25(2,3)20-14-18(28-11-10-22(29)26-24(28)30)13-16(23(20)31-5)12-17-15-27(4)21-9-7-6-8-19(17)21/h6-11,13-15H,12H2,1-5H3,(H,26,29,30)
InChIKeyUUYIPWZEVRVPNR-UHFFFAOYSA-N
XLogP3.91
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione (CID 67066548) is 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione is COc1c(Cc2cn(C)c3ccccc23)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione?
The InChIKey is UUYIPWZEVRVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-25(2,3)20-14-18(28-11-10-22(29)26-24(28)30)13-16(23(20)31-5)12-17-15-27(4)21-9-7-6-8-19(17)21/h6-11,13-15H,12H2,1-5H3,(H,26,29,30).
What are the key properties of 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione?
1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67066548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).