4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H26BrN3O3 — CID 143534675

IUPAC4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCNC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H26BrN3O3/c1-4-25-22(28)19-20(14(2)3)26-23(29)27-21(19)17-12-16(24)10-11-18(17)30-13-15-8-6-5-7-9-15/h5-12,14,21H,4,13H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyAPQDKCYRBHVIHB-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.43
Rot. Bonds7

About 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 143534675) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID143534675
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCNC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H26BrN3O3/c1-4-25-22(28)19-20(14(2)3)26-23(29)27-21(19)17-12-16(24)10-11-18(17)30-13-15-8-6-5-7-9-15/h5-12,14,21H,4,13H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyAPQDKCYRBHVIHB-UHFFFAOYSA-N
XLogP4.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
CID 40783977
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845663
N-benzyl-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2984592
propan-2-yl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846061
propan-2-yl 4-[2-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844900
benzyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844560
ethyl 4-(3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845682
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421
ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846920
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
4-bromo-2-(2,2-difluorocyclopropyl)-1-phenylmethoxybenzene
CID 156555603
ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846728

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 143534675) is 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCNC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is APQDKCYRBHVIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-4-25-22(28)19-20(14(2)3)26-23(29)27-21(19)17-12-16(24)10-11-18(17)30-13-15-8-6-5-7-9-15/h5-12,14,21H,4,13H2,1-3H3,(H,25,28)(H2,26,27,29).
What are the key properties of 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-phenylmethoxyphenyl)-N-ethyl-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 143534675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).