2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one

C20H22BrN3O2 — CID 86702256

IUPAC2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C20H22BrN3O2/c1-13-10-18(25)24(19(22-13)15-4-6-17(21)7-5-15)12-14-8-9-23(11-14)20(26)16-2-3-16/h4-7,10,14,16H,2-3,8-9,11-12H2,1H3/t14-/m1/s1
InChIKeyWGUUIVVVBHALEQ-CQSZACIVSA-N
MW416.32 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one

2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 86702256) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one
PubChem CID86702256
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C20H22BrN3O2/c1-13-10-18(25)24(19(22-13)15-4-6-17(21)7-5-15)12-14-8-9-23(11-14)20(26)16-2-3-16/h4-7,10,14,16H,2-3,8-9,11-12H2,1H3/t14-/m1/s1
InChIKeyWGUUIVVVBHALEQ-CQSZACIVSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Bromo-2-fluorophenyl)-3-[[3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one
CID 68109980
2-(4-bromo-2-fluorophenyl)-3-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-5,6-dimethyl-4(3H)-pyrimidinone
CID 86702259
2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one
CID 89897740
3-[(4-Bromo-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63770074
2-(4-Bromophenyl)-3-butyl-6-methyl-6,7-dihydroquinazolin-4-one
CID 71072777
2-(4-Bromophenyl)-3-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-5-ethyl-6-methyl-4(3H)-pyrimidinone
CID 86702260
2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 89897954
5-(4-bromophenyl)-6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993353
(R)-5-(4-Bromophenyl)-6-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993355
5-(4-Bromophenyl)-6-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993366
5-(4-Bromophenyl)-6-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993367
(R)-2-(4-bromophenyl)-3-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-1,3-diazaspiro[4.4]non-1-en-4-one
CID 90000948

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one (CID 86702256) is 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is WGUUIVVVBHALEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-13-10-18(25)24(19(22-13)15-4-6-17(21)7-5-15)12-14-8-9-23(11-14)20(26)16-2-3-16/h4-7,10,14,16H,2-3,8-9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one?
2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 416.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 86702256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).