(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide

C20H20BrN3O2 — CID 97022509

IUPAC(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@H](c2ccccc2)NC(=O)N1c1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O2/c1-13-17(19(25)23(2)3)18(14-8-5-4-6-9-14)22-20(26)24(13)16-11-7-10-15(21)12-16/h4-12,18H,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyOLTUPUYFHSQUFD-SFHVURJKSA-N
MW414.30 g/mol
LogP4.08
Rot. Bonds3

About (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide

(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 97022509) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
PubChem CID97022509
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@H](c2ccccc2)NC(=O)N1c1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O2/c1-13-17(19(25)23(2)3)18(14-8-5-4-6-9-14)22-20(26)24(13)16-11-7-10-15(21)12-16/h4-12,18H,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyOLTUPUYFHSQUFD-SFHVURJKSA-N
XLogP4.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide (CID 97022509) is (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@H](c2ccccc2)NC(=O)N1c1cccc(Br)c1.
What is the InChIKey of (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is OLTUPUYFHSQUFD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-13-17(19(25)23(2)3)18(14-8-5-4-6-9-14)22-20(26)24(13)16-11-7-10-15(21)12-16/h4-12,18H,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide?
(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 97022509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).