N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H23Br2N3O3 — CID 3620344

IUPACN-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2cc(Br)cc(Br)c2OC(C)C)NC(=O)N1
InChIInChI=1S/C22H23Br2N3O3/c1-12(2)30-20-16(9-15(23)10-17(20)24)19-18(13(3)26-22(29)27-19)21(28)25-11-14-7-5-4-6-8-14/h4-10,12,19H,11H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyQKWOYLBVBQNIIB-UHFFFAOYSA-N
MW537.25 g/mol
LogP4.94
Rot. Bonds6

About N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3620344) has the molecular formula C22H23Br2N3O3 and a molecular weight of 537.25 g/mol. Its IUPAC name is N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3620344
Molecular FormulaC22H23Br2N3O3
Molecular Weight537.25 g/mol
Exact Mass535.01
IUPAC NameN-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2cc(Br)cc(Br)c2OC(C)C)NC(=O)N1
InChIInChI=1S/C22H23Br2N3O3/c1-12(2)30-20-16(9-15(23)10-17(20)24)19-18(13(3)26-22(29)27-19)21(28)25-11-14-7-5-4-6-8-14/h4-10,12,19H,11H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyQKWOYLBVBQNIIB-UHFFFAOYSA-N
XLogP4.94
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.25
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3620344) is N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2cc(Br)cc(Br)c2OC(C)C)NC(=O)N1.
What is the InChIKey of N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is QKWOYLBVBQNIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N3O3/c1-12(2)30-20-16(9-15(23)10-17(20)24)19-18(13(3)26-22(29)27-19)21(28)25-11-14-7-5-4-6-8-14/h4-10,12,19H,11H2,1-3H3,(H,25,28)(H2,26,27,29).
What are the key properties of N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 537.25 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,5-dibromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3620344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).